# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/96b050b9-560b-49bb-971b-378078570d96/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 K6CdTe4 / P6_3mc (186) / materials id 17698](https://mdr.nims.go.jp/datasets/4df0b58c-765c-448f-ba60-c1001def68da)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"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:  - [    11.017312459224549,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.508656229612274,     9.541272471119266,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.292421020000001 ] # c  points:  - symbol: K # 1    coordinates: [  0.047489789351359,  0.523744894675679,  0.023381450566553 ]    mass: 39.098300  - symbol: K # 2    coordinates: [  0.523744894675679,  0.476255105324321,  0.523381450566553 ]    mass: 39.098300  - symbol: K # 3    coordinates: [  0.523744894675679,  0.047489789351359,  0.523381450566553 ]    mass: 39.098300  - symbol: K # 4    coordinates: [  0.476255105324321,  0.952510210648641,  0.023381450566553 ]    mass: 39.098300  - symbol: K # 5    coordinates: [  0.476255105324321,  0.523744894675679,  0.023381450566553 ]    mass: 39.098300  - symbol: K # 6    coordinates: [  0.952510210648641,  0.476255105324321,  0.523381450566553 ]    mass: 39.098300  - symbol: K # 7    coordinates: [  0.149665588715232,  0.299331177430464,  0.706194260752951 ]    mass: 39.098300  - symbol: K # 8    coordinates: [  0.299331177430464,  0.149665588715232,  0.206194260752951 ]    mass: 39.098300  - symbol: K # 9    coordinates: [  0.850334411284768,  0.149665588715232,  0.206194260752951 ]    mass: 39.098300  - symbol: K # 10    coordinates: [  0.149665588715232,  0.850334411284768,  0.706194260752951 ]    mass: 39.098300  - symbol: K # 11    coordinates: [  0.700668822569536,  0.850334411284768,  0.706194260752951 ]    mass: 39.098300  - symbol: K # 12    coordinates: [  0.850334411284768,  0.700668822569536,  0.206194260752951 ]    mass: 39.098300  - symbol: Cd # 13    coordinates: [  0.333333333333333,  0.666666666666667,  0.402515313615624 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.666666666666667,  0.333333333333333,  0.902515313615624 ]    mass: 112.411000  - symbol: Te # 15    coordinates: [  0.190964659464142,  0.381929318928283,  0.298399065674203 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.381929318928283,  0.190964659464142,  0.798399065674203 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.809035340535858,  0.190964659464142,  0.798399065674203 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.190964659464142,  0.809035340535858,  0.298399065674203 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.618070681071717,  0.809035340535858,  0.298399065674203 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.809035340535858,  0.618070681071717,  0.798399065674203 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.333333333333333,  0.666666666666667,  0.748040375403251 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.666666666666667,  0.333333333333333,  0.248040375403251 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.090766237564836,     0.052403911691387,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.104807823382775,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120592043938454 ] # c*unit_cell:  lattice:  - [    11.017312459224549,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.508656229612274,     9.541272471119266,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.292421020000001 ] # c  points:  - symbol: K # 1    coordinates: [  0.047489789351359,  0.523744894675679,  0.023381450566553 ]    mass: 39.098300    reduced_to: 1  - symbol: K # 2    coordinates: [  0.523744894675679,  0.476255105324321,  0.523381450566553 ]    mass: 39.098300    reduced_to: 2  - symbol: K # 3    coordinates: [  0.523744894675679,  0.047489789351359,  0.523381450566553 ]    mass: 39.098300    reduced_to: 3  - symbol: K # 4    coordinates: [  0.476255105324321,  0.952510210648641,  0.023381450566553 ]    mass: 39.098300    reduced_to: 4  - symbol: K # 5    coordinates: [  0.476255105324321,  0.523744894675679,  0.023381450566553 ]    mass: 39.098300    reduced_to: 5  - symbol: K # 6    coordinates: [  0.952510210648641,  0.476255105324321,  0.523381450566553 ]    mass: 39.098300    reduced_to: 6  - symbol: K # 7    coordinates: [  0.149665588715232,  0.299331177430464,  0.706194260752951 ]    mass: 39.098300    reduced_to: 7  - symbol: K # 8    coordinates: [  0.299331177430464,  0.149665588715232,  0.206194260752951 ]    mass: 39.098300    reduced_to: 8  - symbol: K # 9    coordinates: [  0.850334411284768,  0.149665588715232,  0.206194260752951 ]    mass: 39.098300    reduced_to: 9  - symbol: K # 10    coordinates: [  0.149665588715232,  0.850334411284768,  0.706194260752951 ]    mass: 39.098300    reduced_to: 10  - symbol: K # 11    coordinates: [  0.700668822569536,  0.850334411284768,  0.706194260752951 ]    mass: 39.098300    reduced_to: 11  - symbol: K # 12    coordinates: [  0.850334411284768,  0.700668822569536,  0.206194260752951 ]    mass: 39.098300    reduced_to: 12  - symbol: Cd # 13    coordinates: [  0.333333333333333,  0.666666666666667,  0.402515313615624 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.666666666666667,  0.333333333333333,  0.902515313615624 ]    mass: 112.411000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.190964659464142,  0.381929318928283,  0.298399065674203 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.381929318928283,  0.190964659464142,  0.798399065674203 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.809035340535858,  0.190964659464142,  0.798399065674203 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.190964659464142,  0.809035340535858,  0.298399065674203 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.618070681071717,  0.809035340535858,  0.298399065674203 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.809035340535858,  0.618070681071717,  0.798399065674203 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.333333333333333,  0.666666666666667,  0.748040375403251 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.666666666666667,  0.333333333333333,  0.248040375403251 ]    mass: 127.600000    reduced_to: 22supercell:  lattice:  - [    11.017312459224549,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.508656229612274,     9.541272471119266,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.584842040000002 ] # c  points:  - symbol: K # 1    coordinates: [  0.047489789351359,  0.523744894675679,  0.011690725283277 ]    mass: 39.098300    reduced_to: 1  - symbol: K # 2    coordinates: [  0.047489789351359,  0.523744894675679,  0.511690725283277 ]    mass: 39.098300    reduced_to: 1  - symbol: K # 3    coordinates: [  0.523744894675679,  0.476255105324321,  0.261690725283277 ]    mass: 39.098300    reduced_to: 3  - symbol: K # 4    coordinates: [  0.523744894675679,  0.476255105324321,  0.761690725283277 ]    mass: 39.098300    reduced_to: 3  - symbol: K # 5    coordinates: [  0.523744894675679,  0.047489789351359,  0.261690725283277 ]    mass: 39.098300    reduced_to: 5  - symbol: K # 6    coordinates: [  0.523744894675679,  0.047489789351359,  0.761690725283277 ]    mass: 39.098300    reduced_to: 5  - symbol: K # 7    coordinates: [  0.476255105324321,  0.952510210648641,  0.011690725283277 ]    mass: 39.098300    reduced_to: 7  - symbol: K # 8    coordinates: [  0.476255105324321,  0.952510210648641,  0.511690725283277 ]    mass: 39.098300    reduced_to: 7  - symbol: K # 9    coordinates: [  0.476255105324321,  0.523744894675679,  0.011690725283277 ]    mass: 39.098300    reduced_to: 9  - symbol: K # 10    coordinates: [  0.476255105324321,  0.523744894675679,  0.511690725283277 ]    mass: 39.098300    reduced_to: 9  - symbol: K # 11    coordinates: [  0.952510210648641,  0.476255105324321,  0.261690725283277 ]    mass: 39.098300    reduced_to: 11  - symbol: K # 12    coordinates: [  0.952510210648641,  0.476255105324321,  0.761690725283277 ]    mass: 39.098300    reduced_to: 11  - symbol: K # 13    coordinates: [  0.149665588715232,  0.299331177430464,  0.353097130376475 ]    mass: 39.098300    reduced_to: 13  - symbol: K # 14    coordinates: [  0.149665588715232,  0.299331177430464,  0.853097130376475 ]    mass: 39.098300    reduced_to: 13  - symbol: K # 15    coordinates: [  0.299331177430464,  0.149665588715232,  0.103097130376475 ]    mass: 39.098300    reduced_to: 15  - symbol: K # 16    coordinates: [  0.299331177430464,  0.149665588715232,  0.603097130376475 ]    mass: 39.098300    reduced_to: 15  - symbol: K # 17    coordinates: [  0.850334411284768,  0.149665588715232,  0.103097130376475 ]    mass: 39.098300    reduced_to: 17  - symbol: K # 18    coordinates: [  0.850334411284768,  0.149665588715232,  0.603097130376475 ]    mass: 39.098300    reduced_to: 17  - symbol: K # 19    coordinates: [  0.149665588715232,  0.850334411284768,  0.353097130376475 ]    mass: 39.098300    reduced_to: 19  - symbol: K # 20    coordinates: [  0.149665588715232,  0.850334411284768,  0.853097130376475 ]    mass: 39.098300    reduced_to: 19  - symbol: K # 21    coordinates: [  0.700668822569536,  0.850334411284768,  0.353097130376475 ]    mass: 39.098300    reduced_to: 21  - symbol: K # 22    coordinates: [  0.700668822569536,  0.850334411284768,  0.853097130376475 ]    mass: 39.098300    reduced_to: 21  - symbol: K # 23    coordinates: [  0.850334411284768,  0.700668822569536,  0.103097130376475 ]    mass: 39.098300    reduced_to: 23  - symbol: K # 24    coordinates: [  0.850334411284768,  0.700668822569536,  0.603097130376475 ]    mass: 39.098300    reduced_to: 23  - symbol: Cd # 25    coordinates: [  0.333333333333333,  0.666666666666667,  0.201257656807812 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.701257656807812 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 27    coordinates: [  0.666666666666667,  0.333333333333333,  0.451257656807812 ]    mass: 112.411000    reduced_to: 27  - symbol: Cd # 28    coordinates: [  0.666666666666667,  0.333333333333333,  0.951257656807812 ]    mass: 112.411000    reduced_to: 27  - symbol: Te # 29    coordinates: [  0.190964659464142,  0.381929318928283,  0.149199532837101 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.190964659464142,  0.381929318928283,  0.649199532837102 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 31    coordinates: [  0.381929318928283,  0.190964659464142,  0.399199532837102 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.381929318928283,  0.190964659464142,  0.899199532837102 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 33    coordinates: [  0.809035340535858,  0.190964659464142,  0.399199532837102 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.809035340535858,  0.190964659464142,  0.899199532837102 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.190964659464142,  0.809035340535858,  0.149199532837101 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.190964659464142,  0.809035340535858,  0.649199532837102 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 37    coordinates: [  0.618070681071717,  0.809035340535858,  0.149199532837101 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.618070681071717,  0.809035340535858,  0.649199532837102 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.809035340535858,  0.618070681071717,  0.399199532837102 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.809035340535858,  0.618070681071717,  0.899199532837102 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 41    coordinates: [  0.333333333333333,  0.666666666666667,  0.374020187701625 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.333333333333333,  0.666666666666667,  0.874020187701625 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 43    coordinates: [  0.666666666666667,  0.333333333333333,  0.124020187701625 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.666666666666667,  0.333333333333333,  0.624020187701625 ]    mass: 127.600000    reduced_to: 43nac:  born_effective_charge:  - # 1 (K)    - [  1.218599340835155,  0.294738191440236,  0.181702188577838 ]    - [  0.294738191440221,  0.878264992498179,  0.104905807487754 ]    - [  0.042640978890179,  0.024618780640754,  1.178898890909091 ]  - # 2 (K)    - [  1.218599340835142, -0.294738191440250,  0.181702188577833 ]    - [ -0.294738191440221,  0.878264992498191, -0.104905807487754 ]    - [  0.042640978890179, -0.024618780640756,  1.178898890909091 ]  - # 3 (K)    - [  0.708097818329704,  0.000000000000014,  0.000000000000004 ]    - [  0.000000000000000,  1.388766515003630,  0.209811614975507 ]    - [  0.000000000000000,  0.049237561281510,  1.178898890909091 ]  - # 4 (K)    - [  0.708097818329704,  0.000000000000014, -0.000000000000004 ]    - [  0.000000000000000,  1.388766515003630, -0.209811614975507 ]    - [  0.000000000000000, -0.049237561281510,  1.178898890909091 ]  - # 5 (K)    - [  1.218599340835142, -0.294738191440250, -0.181702188577833 ]    - [ -0.294738191440221,  0.878264992498191,  0.104905807487754 ]    - [ -0.042640978890179,  0.024618780640756,  1.178898890909091 ]  - # 6 (K)    - [  1.218599340835155,  0.294738191440236, -0.181702188577838 ]    - [  0.294738191440221,  0.878264992498179, -0.104905807487754 ]    - [ -0.042640978890179, -0.024618780640754,  1.178898890909091 ]  - # 7 (K)    - [  1.305009592393141, -0.000000000000009, -0.000000000000002 ]    - [  0.000000000000000,  0.858911614273526, -0.085796166735568 ]    - [  0.000000000000000, -0.211034977825044,  0.997438620909092 ]  - # 8 (K)    - [  0.970436108803426, -0.193166090814233, -0.074301659940331 ]    - [ -0.193166090814223,  1.193485097863241, -0.042898083367784 ]    - [ -0.182761651883567, -0.105517488912518,  0.997438620909092 ]  - # 9 (K)    - [  0.970436108803434,  0.193166090814243,  0.074301659940329 ]    - [  0.193166090814223,  1.193485097863233, -0.042898083367784 ]    - [  0.182761651883567, -0.105517488912526,  0.997438620909092 ]  - # 10 (K)    - [  0.970436108803434,  0.193166090814243, -0.074301659940329 ]    - [  0.193166090814223,  1.193485097863233,  0.042898083367784 ]    - [ -0.182761651883567,  0.105517488912526,  0.997438620909092 ]  - # 11 (K)    - [  0.970436108803426, -0.193166090814233,  0.074301659940331 ]    - [ -0.193166090814223,  1.193485097863241,  0.042898083367784 ]    - [  0.182761651883567,  0.105517488912518,  0.997438620909092 ]  - # 12 (K)    - [  1.305009592393141, -0.000000000000009,  0.000000000000002 ]    - [  0.000000000000000,  0.858911614273526,  0.085796166735568 ]    - [  0.000000000000000,  0.211034977825044,  0.997438620909092 ]  - # 13 (Cd)    - [  1.648451180000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.648451180000000,  0.000000000000000 ]    - [  0.000000000000000, -0.000000000000000,  1.780952980909091 ]  - # 14 (Cd)    - [  1.648451180000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.648451180000000,  0.000000000000000 ]    - [  0.000000000000000, -0.000000000000000,  1.780952980909091 ]  - # 15 (Te)    - [ -1.963820077457548, -0.000000000000006, -0.000000000000006 ]    - [  0.000000000000000, -2.265091442542452, -0.275378319554580 ]    - [  0.000000000000000, -0.246016995648897, -1.918321199090909 ]  - # 16 (Te)    - [ -2.189773601271229, -0.130454327798173, -0.238484620385748 ]    - [ -0.130454327798167, -2.039137918728771, -0.137689159777290 ]    - [ -0.213056967994663, -0.123008497824444, -1.918321199090909 ]  - # 17 (Te)    - [ -2.189773601271224,  0.130454327798180,  0.238484620385742 ]    - [  0.130454327798167, -2.039137918728776, -0.137689159777290 ]    - [  0.213056967994663, -0.123008497824453, -1.918321199090909 ]  - # 18 (Te)    - [ -2.189773601271224,  0.130454327798180, -0.238484620385742 ]    - [  0.130454327798167, -2.039137918728776,  0.137689159777290 ]    - [ -0.213056967994663,  0.123008497824453, -1.918321199090909 ]  - # 19 (Te)    - [ -2.189773601271229, -0.130454327798173,  0.238484620385748 ]    - [ -0.130454327798167, -2.039137918728771,  0.137689159777290 ]    - [  0.213056967994663,  0.123008497824444, -1.918321199090909 ]  - # 20 (Te)    - [ -1.963820077457548, -0.000000000000006,  0.000000000000006 ]    - [  0.000000000000000, -2.265091442542452,  0.275378319554580 ]    - [  0.000000000000000,  0.246016995648897, -1.918321199090909 ]  - # 21 (Te)    - [ -1.696262210000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.696262210000000,  0.000000000000000 ]    - [  0.000000000000000, -0.000000000000000, -2.555001919090909 ]  - # 22 (Te)    - [ -1.696262210000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.696262210000000,  0.000000000000000 ]    - [  0.000000000000000, -0.000000000000000, -2.555001919090909 ]  dielectric_constant:    - [  4.463928010000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  4.463928010000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.758869959999999 ]  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 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  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: 8.29242102    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  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: 6.90953446    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  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: 6.90953446    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 39, 40, 41, 42, 43, 44 ]  - atom:    5    pair_distance: 6.90953446    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 45, 46, 47, 48, 49, 50 ]  - atom:    6    pair_distance: 6.90953446    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 51, 52, 53, 54, 55, 56 ]  - atom:    7    pair_distance: 4.72384146    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 57, 58, 59, 60, 61, 62 ]  - atom:    8    pair_distance: 9.54352788    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 63, 64, 65, 66, 67, 68 ]  - atom:    9    pair_distance: 4.72384146    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 69, 70, 71, 72, 73, 74 ]  - atom:   10    pair_distance: 9.54352788    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 75, 76, 77, 78, 79, 80 ]  - atom:   11    pair_distance: 4.24409086    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 81, 82, 83, 84, 85, 86 ]  - atom:   12    pair_distance: 4.24409086    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 87, 88, 89, 90, 91, 92 ]  - atom:   13    pair_distance: 6.49796571    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 93, 94, 95, 96, 97, 98 ]  - atom:   14    pair_distance: 4.13298779    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 99, 100, 101, 102, 103, 104 ]  - atom:   15    pair_distance: 6.19816892    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 105, 106, 107, 108, 109, 110 ]  - atom:   16    pair_distance: 9.05756999    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 111, 112, 113, 114, 115, 116 ]  - atom:   17    pair_distance: 3.87939344    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 117, 118, 119, 120, 121, 122 ]  - atom:   18    pair_distance: 7.65976303    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 123, 124, 125, 126, 127, 128 ]  - atom:   19    pair_distance: 6.49796571    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 129, 130, 131, 132, 133, 134 ]  - atom:   20    pair_distance: 4.13298779    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 135, 136, 137, 138, 139, 140 ]  - atom:   21    pair_distance: 8.42021325    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 141, 142, 143, 144, 145, 146 ]  - atom:   22    pair_distance: 6.76446753    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 147, 148, 149, 150, 151, 152 ]  - atom:   23    pair_distance: 3.87939344    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 153, 154, 155, 156, 157, 158 ]  - atom:   24    pair_distance: 7.65976303    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 159, 160, 161, 162, 163, 164 ]  - atom:   25    pair_distance: 4.16203914    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 165, 166, 167, 168, 169, 170 ]  - atom:   26    pair_distance: 5.82624299    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 171, 172, 173, 174, 175, 176 ]  - atom:   27    pair_distance: 8.14548047    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 177, 178, 179, 180, 181, 182 ]  - atom:   28    pair_distance: 3.76923644    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 183, 184, 185, 186, 187, 188 ]  - atom:   29    pair_distance: 3.55112860    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 189, 190, 191, 192, 193, 194 ]  - atom:   30    pair_distance: 6.59939411    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 195, 196, 197, 198, 199, 200 ]  - atom:   31    pair_distance: 9.03491197    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 201, 202, 203, 204, 205, 206 ]  - atom:   32    pair_distance: 6.61867632    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 207, 208, 209, 210, 211, 212 ]  - atom:   33    pair_distance: 7.21216512    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 213, 214, 215, 216, 217, 218 ]  - atom:   34    pair_distance: 3.76730244    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 219, 220, 221, 222, 223, 224 ]  - atom:   35    pair_distance: 3.55112860    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 225, 226, 227, 228, 229, 230 ]  - atom:   36    pair_distance: 6.59939411    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 231, 232, 233, 234, 235, 236 ]  - atom:   37    pair_distance: 5.90244323    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 237, 238, 239, 240, 241, 242 ]  - atom:   38    pair_distance: 8.11050704    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 243, 244, 245, 246, 247, 248 ]  - atom:   39    pair_distance: 7.21216512    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 249, 250, 251, 252, 253, 254 ]  - 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atom:   39    pair_distance: 5.54388555    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3665, 3666, 3667, 3668, 3669, 3670 ]  - atom:   40    pair_distance: 9.62149461    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3671, 3672, 3673, 3674, 3675, 3676 ]  - atom:   41    pair_distance: 0.00000000    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3677, 3678, 3679, 3680, 3681, 3682 ]  - atom:   42    pair_distance: 8.29242102    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3683, 3684, 3685, 3686, 3687, 3688 ]  - atom:   43    pair_distance: 7.59285538    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3689, 3690, 3691, 3692, 3693, 3694 ]  - atom:   44    pair_distance: 7.59285538    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3695, 3696, 3697, 3698, 3699, 3700 ]- atom:   41  displacement:    [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  displacement_id: 19  paired_with:  - atom:    1    pair_distance: 6.59912366    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3701, 3702, 3703, 3704 ]  - atom:    2    pair_distance: 3.55688484    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3705, 3706, 3707, 3708 ]  - atom:    3    pair_distance: 4.08328742    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3709, 3710, 3711, 3712 ]  - atom:    4    pair_distance: 7.38515262    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3713, 3714, 3715, 3716 ]  - atom:   13    pair_distance: 3.52198415    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3717, 3718, 3719, 3720 ]  - atom:   14    pair_distance: 8.68409959    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3721, 3722, 3723, 3724 ]  - atom:   15    pair_distance: 7.11614610    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3725, 3726, 3727, 3728 ]  - atom:   16    pair_distance: 6.69958971    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3729, 3730, 3731, 3732 ]  - atom:   25    pair_distance: 2.86523929    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3733, 3734 ]  - atom:   26    pair_distance: 5.42718173    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3735, 3736 ]  - atom:   27    pair_distance: 6.48854980    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3737, 3738 ]  - atom:   28    pair_distance: 9.46682732    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3739, 3740 ]  - atom:   29    pair_distance: 4.61338668    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3741, 3742, 3743, 3744 ]  - atom:   30    pair_distance: 5.31122316    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3745, 3746, 3747, 3748 ]  - atom:   31    pair_distance: 5.54388555    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3749, 3750, 3751, 3752 ]  - atom:   32    pair_distance: 9.62149461    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3753, 3754, 3755, 3756 ]  - atom:   41    pair_distance: 0.00000000    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3757, 3758 ]  - atom:   42    pair_distance: 8.29242102    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3759, 3760 ]  - atom:   43    pair_distance: 7.59285538    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3761, 3762 ]  - atom:   44    pair_distance: 7.59285538    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3763, 3764 ]- atom:   41  displacement:    [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  displacement_id: 20  paired_with:  - atom:    1    pair_distance: 6.59912366    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3765, 3766, 3767, 3768 ]  - atom:    2    pair_distance: 3.55688484    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3769, 3770, 3771, 3772 ]  - atom:    3    pair_distance: 4.08328742    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3773, 3774, 3775, 3776 ]  - atom:    4    pair_distance: 7.38515262    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3777, 3778, 3779, 3780 ]  - atom:   13    pair_distance: 3.52198415    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3781, 3782, 3783, 3784 ]  - atom:   14    pair_distance: 8.68409959    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3785, 3786, 3787, 3788 ]  - atom:   15    pair_distance: 7.11614610    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3789, 3790, 3791, 3792 ]  - atom:   16    pair_distance: 6.69958971    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3793, 3794, 3795, 3796 ]  - atom:   25    pair_distance: 2.86523929    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3797, 3798 ]  - atom:   26    pair_distance: 5.42718173    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3799, 3800 ]  - atom:   27    pair_distance: 6.48854980    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3801, 3802 ]  - atom:   28    pair_distance: 9.46682732    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3803, 3804 ]  - atom:   29    pair_distance: 4.61338668    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3805, 3806, 3807, 3808 ]  - atom:   30    pair_distance: 5.31122316    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3809, 3810, 3811, 3812 ]  - atom:   31    pair_distance: 5.54388555    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3813, 3814, 3815, 3816 ]  - atom:   32    pair_distance: 9.62149461    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 3817, 3818, 3819, 3820 ]  - atom:   41    pair_distance: 0.00000000    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3821, 3822 ]  - atom:   42    pair_distance: 8.29242102    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3823, 3824 ]  - atom:   43    pair_distance: 7.59285538    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3825, 3826 ]  - atom:   44    pair_distance: 7.59285538    displacements:    - [  0.0055333474464537,  0.0000000000000000,  0.0083295897880282 ]    - [ -0.0055333474464537,  0.0000000000000000, -0.0083295897880282 ]    displacement_ids: [ 3827, 3828 ]displacement_pair_info:  number_of_singles: 20  number_of_pairs: 3808  duplicated_supercell_ids: # 0 means perfect supercell  - 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