# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e33ba81a-06ee-4123-bf3f-e8c8755d3c0f/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 Li6MoN4 / P4_2/nmc (137) / materials id 8804](https://mdr.nims.go.jp/datasets/689cbc3a-8e94-40a5-9365-7e9d6f366e93)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "P4_2/nmc"  number: 137  Hall_symbol: "P 4n 2n -1n"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,   2 ]primitive_cell:  lattice:  - [     6.604975030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.604975030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.867240800000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.286610351552945,  0.286610351552945,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.213389648447055,  0.786610351552945,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.786610351552945,  0.213389648447055,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.713389648447055,  0.713389648447055,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.213389648447055,  0.213389648447055,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.286610351552945,  0.713389648447055,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.713389648447055,  0.286610351552945,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.786610351552945,  0.786610351552945,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.420032561204193 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.920032561204193 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.579967438795807 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.079967438795807 ]    mass: 6.941000  - symbol: N # 13    coordinates: [  0.257994797859112,  0.500000000000000,  0.698286496523381 ]    mass: 14.006700  - symbol: N # 14    coordinates: [  0.742005202140888,  0.500000000000000,  0.698286496523381 ]    mass: 14.006700  - symbol: N # 15    coordinates: [  0.000000000000000,  0.242005202140888,  0.198286496523381 ]    mass: 14.006700  - symbol: N # 16    coordinates: [  0.000000000000000,  0.757994797859112,  0.198286496523381 ]    mass: 14.006700  - symbol: N # 17    coordinates: [  0.500000000000000,  0.257994797859112,  0.301713503476619 ]    mass: 14.006700  - symbol: N # 18    coordinates: [  0.242005202140888,  0.000000000000000,  0.801713503476619 ]    mass: 14.006700  - symbol: N # 19    coordinates: [  0.757994797859112,  0.000000000000000,  0.801713503476619 ]    mass: 14.006700  - symbol: N # 20    coordinates: [  0.500000000000000,  0.742005202140888,  0.301713503476619 ]    mass: 14.006700  - symbol: Mo # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 95.960000  - symbol: Mo # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 95.960000  reciprocal_lattice: # without 2pi  - [     0.151401026568302,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.151401026568302,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.205455213968456 ] # c*unit_cell:  lattice:  - [     6.604975030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.604975030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.867240800000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.286610351552945,  0.286610351552945,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.213389648447055,  0.786610351552945,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.786610351552945,  0.213389648447055,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.713389648447055,  0.713389648447055,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.213389648447055,  0.213389648447055,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.286610351552945,  0.713389648447055,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.713389648447055,  0.286610351552945,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.786610351552945,  0.786610351552945,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.420032561204193 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.920032561204193 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.579967438795807 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.079967438795807 ]    mass: 6.941000    reduced_to: 12  - symbol: N # 13    coordinates: [  0.257994797859112,  0.500000000000000,  0.698286496523381 ]    mass: 14.006700    reduced_to: 13  - symbol: N # 14    coordinates: [  0.742005202140888,  0.500000000000000,  0.698286496523381 ]    mass: 14.006700    reduced_to: 14  - symbol: N # 15    coordinates: [  0.000000000000000,  0.242005202140888,  0.198286496523381 ]    mass: 14.006700    reduced_to: 15  - symbol: N # 16    coordinates: [  0.000000000000000,  0.757994797859112,  0.198286496523381 ]    mass: 14.006700    reduced_to: 16  - symbol: N # 17    coordinates: [  0.500000000000000,  0.257994797859112,  0.301713503476619 ]    mass: 14.006700    reduced_to: 17  - symbol: N # 18    coordinates: [  0.242005202140888,  0.000000000000000,  0.801713503476619 ]    mass: 14.006700    reduced_to: 18  - symbol: N # 19    coordinates: [  0.757994797859112,  0.000000000000000,  0.801713503476619 ]    mass: 14.006700    reduced_to: 19  - symbol: N # 20    coordinates: [  0.500000000000000,  0.742005202140888,  0.301713503476619 ]    mass: 14.006700    reduced_to: 20  - symbol: Mo # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 95.960000    reduced_to: 22supercell:  lattice:  - [     6.604975030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.604975030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.734481600000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.286610351552945,  0.286610351552945,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.286610351552945,  0.286610351552945,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.213389648447055,  0.786610351552945,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.213389648447055,  0.786610351552945,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.786610351552945,  0.213389648447055,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.786610351552945,  0.213389648447055,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.713389648447055,  0.713389648447055,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.713389648447055,  0.713389648447055,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.213389648447055,  0.213389648447055,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.213389648447055,  0.213389648447055,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.286610351552945,  0.713389648447055,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.286610351552945,  0.713389648447055,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.713389648447055,  0.286610351552945,  0.000000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.713389648447055,  0.286610351552945,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.786610351552945,  0.786610351552945,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.786610351552945,  0.786610351552945,  0.750000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.210016280602097 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.710016280602097 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.460016280602096 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.960016280602096 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.289983719397904 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.789983719397904 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.039983719397904 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.539983719397903 ]    mass: 6.941000    reduced_to: 23  - symbol: N # 25    coordinates: [  0.257994797859112,  0.500000000000000,  0.349143248261691 ]    mass: 14.006700    reduced_to: 25  - symbol: N # 26    coordinates: [  0.257994797859112,  0.500000000000000,  0.849143248261691 ]    mass: 14.006700    reduced_to: 25  - symbol: N # 27    coordinates: [  0.742005202140888,  0.500000000000000,  0.349143248261691 ]    mass: 14.006700    reduced_to: 27  - symbol: N # 28    coordinates: [  0.742005202140888,  0.500000000000000,  0.849143248261691 ]    mass: 14.006700    reduced_to: 27  - symbol: N # 29    coordinates: [  0.000000000000000,  0.242005202140888,  0.099143248261691 ]    mass: 14.006700    reduced_to: 29  - symbol: N # 30    coordinates: [  0.000000000000000,  0.242005202140888,  0.599143248261691 ]    mass: 14.006700    reduced_to: 29  - symbol: N # 31    coordinates: [  0.000000000000000,  0.757994797859112,  0.099143248261691 ]    mass: 14.006700    reduced_to: 31  - symbol: N # 32    coordinates: [  0.000000000000000,  0.757994797859112,  0.599143248261691 ]    mass: 14.006700    reduced_to: 31  - symbol: N # 33    coordinates: [  0.500000000000000,  0.257994797859112,  0.150856751738310 ]    mass: 14.006700    reduced_to: 33  - symbol: N # 34    coordinates: [  0.500000000000000,  0.257994797859112,  0.650856751738309 ]    mass: 14.006700    reduced_to: 33  - symbol: N # 35    coordinates: [  0.242005202140888,  0.000000000000000,  0.400856751738309 ]    mass: 14.006700    reduced_to: 35  - symbol: N # 36    coordinates: [  0.242005202140888,  0.000000000000000,  0.900856751738309 ]    mass: 14.006700    reduced_to: 35  - symbol: N # 37    coordinates: [  0.757994797859112,  0.000000000000000,  0.400856751738309 ]    mass: 14.006700    reduced_to: 37  - symbol: N # 38    coordinates: [  0.757994797859112,  0.000000000000000,  0.900856751738309 ]    mass: 14.006700    reduced_to: 37  - symbol: N # 39    coordinates: [  0.500000000000000,  0.742005202140888,  0.150856751738310 ]    mass: 14.006700    reduced_to: 39  - symbol: N # 40    coordinates: [  0.500000000000000,  0.742005202140888,  0.650856751738309 ]    mass: 14.006700    reduced_to: 39  - symbol: Mo # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 95.960000    reduced_to: 41  - symbol: Mo # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 95.960000    reduced_to: 41  - symbol: Mo # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 95.960000    reduced_to: 43  - symbol: Mo # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 95.960000    reduced_to: 43nac:  born_effective_charge:  - # 1 (Li)    - [  0.852087109090909,  0.439434600000000, -0.010342760000000 ]    - [  0.439434600000000,  0.852087109090909,  0.010342760000000 ]    - [  0.241689040000000, -0.241689040000000,  0.939559261818181 ]  - # 2 (Li)    - [  0.852087109090909, -0.439434600000000, -0.010342760000000 ]    - [ -0.439434600000000,  0.852087109090909, -0.010342760000000 ]    - [  0.241689040000000,  0.241689040000000,  0.939559261818181 ]  - # 3 (Li)    - [  0.852087109090909, -0.439434600000000,  0.010342760000000 ]    - [ -0.439434600000000,  0.852087109090909,  0.010342760000000 ]    - [ -0.241689040000000, -0.241689040000000,  0.939559261818181 ]  - # 4 (Li)    - [  0.852087109090909,  0.439434600000000,  0.010342760000000 ]    - [  0.439434600000000,  0.852087109090909, -0.010342760000000 ]    - [ -0.241689040000000,  0.241689040000000,  0.939559261818181 ]  - # 5 (Li)    - [  0.852087109090909,  0.439434600000000, -0.010342760000000 ]    - [  0.439434600000000,  0.852087109090909,  0.010342760000000 ]    - [  0.241689040000000, -0.241689040000000,  0.939559261818181 ]  - # 6 (Li)    - [  0.852087109090909, -0.439434600000000, -0.010342760000000 ]    - [ -0.439434600000000,  0.852087109090909, -0.010342760000000 ]    - [  0.241689040000000,  0.241689040000000,  0.939559261818181 ]  - # 7 (Li)    - [  0.852087109090909, -0.439434600000000,  0.010342760000000 ]    - [ -0.439434600000000,  0.852087109090909,  0.010342760000000 ]    - [ -0.241689040000000, -0.241689040000000,  0.939559261818181 ]  - # 8 (Li)    - [  0.852087109090909,  0.439434600000000,  0.010342760000000 ]    - [  0.439434600000000,  0.852087109090909, -0.010342760000000 ]    - [ -0.241689040000000,  0.241689040000000,  0.939559261818181 ]  - # 9 (Li)    - [  1.360181499090909,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.361503029090910,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.888697281818182 ]  - # 10 (Li)    - [  1.361503029090910,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.360181499090909,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.888697281818182 ]  - # 11 (Li)    - [  1.361503029090910,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.360181499090909,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.888697281818182 ]  - # 12 (Li)    - [  1.360181499090909,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.361503029090910,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  0.888697281818182 ]  - # 13 (N)    - [ -3.278307170909091,  0.000000000000000,  1.111928970000000 ]    - [  0.000000000000000, -1.537382450909090,  0.000000000000000 ]    - [  0.739678380000000,  0.000000000000000, -1.896592138181818 ]  - # 14 (N)    - [ -3.278307170909091,  0.000000000000000, -1.111928970000000 ]    - [  0.000000000000000, -1.537382450909090,  0.000000000000000 ]    - [ -0.739678380000000,  0.000000000000000, -1.896592138181818 ]  - # 15 (N)    - [ -1.537382450909090,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.278307170909091, -1.111928970000000 ]    - [  0.000000000000000, -0.739678380000000, -1.896592138181818 ]  - # 16 (N)    - [ -1.537382450909090,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.278307170909091,  1.111928970000000 ]    - [  0.000000000000000,  0.739678380000000, -1.896592138181818 ]  - # 17 (N)    - [ -1.537382450909090,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.278307170909091, -1.111928970000000 ]    - [  0.000000000000000, -0.739678380000000, -1.896592138181818 ]  - # 18 (N)    - [ -3.278307170909091,  0.000000000000000,  1.111928970000000 ]    - [  0.000000000000000, -1.537382450909090,  0.000000000000000 ]    - [  0.739678380000000,  0.000000000000000, -1.896592138181818 ]  - # 19 (N)    - [ -3.278307170909091,  0.000000000000000, -1.111928970000000 ]    - [  0.000000000000000, -1.537382450909090,  0.000000000000000 ]    - [ -0.739678380000000,  0.000000000000000, -1.896592138181818 ]  - # 20 (N)    - [ -1.537382450909090,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.278307170909091,  1.111928970000000 ]    - [  0.000000000000000,  0.739678380000000, -1.896592138181818 ]  - # 21 (Mo)    - [  3.501346279090909,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.501346279090909,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.050736941818182 ]  - # 22 (Mo)    - [  3.501346279090909,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.501346279090909,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.050736941818182 ]  dielectric_constant:    - [  5.438289949999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  5.438289949999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.547710029999999 ]  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:    - [  0.0100000000000000,  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: [ 21, 22, 23, 24, 25, 26 ]  - atom:    2    pair_distance: 4.86724080    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: [ 27, 28, 29, 30, 31, 32 ]  - atom:    3    pair_distance: 4.13071679    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: [ 33, 34, 35, 36, 37, 38 ]  - atom:    4    pair_distance: 4.13071679    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,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3409, 3410, 3411, 3412 ]  - atom:   29    pair_distance: 1.86720078    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: [ 3413, 3414, 3415, 3416 ]  - atom:   30    pair_distance: 4.21682872    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: [ 3417, 3418, 3419, 3420 ]  - atom:   33    pair_distance: 3.99583981    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: [ 3421, 3422, 3423, 3424 ]  - atom:   34    pair_distance: 5.03602651    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: [ 3425, 3426, 3427, 3428 ]  - atom:   35    pair_distance: 4.21682872    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: [ 3429, 3430, 3431, 3432 ]  - atom:   36    pair_distance: 1.86720078    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: [ 3433, 3434, 3435, 3436 ]  - atom:   41    pair_distance: 0.00000000    displacements:    - [  0.0048957782555610,  0.0048957782555610,  0.0072154494347027 ]    - [ -0.0048957782555610, -0.0048957782555610, -0.0072154494347027 ]    displacement_ids: [ 3437, 3438 ]  - atom:   42    pair_distance: 4.86724080    displacements:    - [  0.0048957782555610,  0.0048957782555610,  0.0072154494347027 ]    - [ -0.0048957782555610, -0.0048957782555610, -0.0072154494347027 ]    displacement_ids: [ 3439, 3440 ]  - atom:   43    pair_distance: 5.26643673    displacements:    - [  0.0048957782555610,  0.0048957782555610,  0.0072154494347027 ]    - [ -0.0048957782555610, -0.0048957782555610, -0.0072154494347027 ]    displacement_ids: [ 3441, 3442 ]  - atom:   44    pair_distance: 5.26643673    displacements:    - [  0.0048957782555610,  0.0048957782555610,  0.0072154494347027 ]    - [ -0.0048957782555610, -0.0048957782555610, -0.0072154494347027 ]    displacement_ids: [ 3443, 3444 ]displacement_pair_info:  number_of_singles: 20  number_of_pairs: 3424  duplicated_supercell_ids: # 0 means perfect supercell  - [ 1077, 117 ]  - [ 1229, 118 ]  - [ 1381, 119 ]  - [ 1533, 120 ]  - [ 1685, 121 ]  - [ 1765, 122 ]  - [ 1078, 381 ]  - [ 1230, 382 ]  - [ 1382, 383 ]  - [ 1534, 384 ]  - [ 1686, 385 ]  - [ 1766, 386 ]  - [ 1081, 645 ]  - [ 1233, 646 ]  - [ 1385, 647 ]  - [ 1537, 648 ]  - [ 1689, 649 ]  - [ 1769, 650 ]  - [ 1082, 909 ]  - [ 1234, 910 ]  - [ 1386, 911 ]  - [ 1538, 912 ]  - [ 1690, 913 ]  - [ 1770, 914 ]  - [ 1845, 165 ]  - [ 1997, 166 ]  - [ 2149, 167 ]  - [ 2413, 168 ]  - [ 2677, 169 ]  - [ 2829, 170 ]  - [ 1846, 429 ]  - [ 1998, 430 ]  - [ 2150, 431 ]  - [ 2414, 432 ]  - [ 2678, 433 ]  - [ 2830, 434 ]  - [ 1849, 693 ]  - [ 2001, 694 ]  - [ 2153, 695 ]  - [ 2417, 696 ]  - [ 2681, 697 ]  - [ 2833, 698 ]  - [ 1850, 957 ]  - [ 2002, 958 ]  - [ 2154, 959 ]  - [ 2418, 960 ]  - [ 2682, 961 ]  - [ 2834, 962 ]  - [ 2981, 261 ]  - [ 3133, 262 ]  - [ 3285, 265 ]  - [ 3365, 266 ]  - [ 2982, 525 ]  - [ 3134, 526 ]  - [ 3286, 529 ]  - [ 3366, 530 ]  - [ 2985, 789 ]  - [ 3137, 790 ]  - [ 3289, 793 ]  - [ 3369, 794 ]  - [ 2986, 1053 ]  - [ 3138, 1054 ]  - [ 3290, 1057 ]  - [ 3370, 1058 ]  - [ 2247, 1463 ]  - [ 2511, 1464 ]  - [ 2248, 1615 ]  - [ 2512, 1616 ]  - [ 2727, 1727 ]  - [ 2879, 1728 ]  - [ 2728, 1807 ]  - [ 2880, 1808 ]  - [ 3327, 2815 ]  - [ 3407, 2816 ]  - [ 3328, 2967 ]  - [ 3408, 2968 ]  - [ 286, 0 ]  - [ 22, 0 ]  - [ 814, 0 ]  - [ 550, 0 ]  - [ 285, 0 ]  - [ 21, 0 ]  - [ 813, 0 ]  - [ 549, 0 ]  - [ 290, 0 ]  - [ 26, 0 ]  - [ 818, 0 ]  - [ 554, 0 ]  - [ 289, 0 ]  - [ 25, 0 ]  - [ 817, 0 ]  - [ 553, 0 ]  - [ 2560, 0 ]  - [ 2296, 0 ]  - [ 2559, 0 ]  - [ 2295, 0 ]  - [ 2912, 0 ]  - [ 2760, 0 ]  - [ 2911, 0 ]  - [ 2759, 0 ]