# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e4955aa5-8ce9-4c05-b695-43fc92e8bacf/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 Ca3In2O6 / Pmc2_1 (26) / materials id 757442](https://mdr.nims.go.jp/datasets/c2083129-06b0-4673-836c-f3064a1cdfea)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pmc2_1"  number: 26  Hall_symbol: "P 2c -2"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.215346630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.873788599999997,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.532825199999998 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.846867265490211,  0.858595216332413 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.500000000000000,  0.868149222041905,  0.651491977723126 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.500000000000000,  0.890959430046455,  0.045647900586116 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.109040569953545,  0.545647900586116 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.131850777958095,  0.151491977723126 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.153132734509789,  0.358595216332413 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.340281656833694,  0.643790547594602 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.371509035409855,  0.854218612791940 ]    mass: 40.078000  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.387215758329457,  0.046828697621943 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.000000000000000,  0.612784241670543,  0.546828697621943 ]    mass: 40.078000  - symbol: Ca # 11    coordinates: [  0.500000000000000,  0.628490964590145,  0.354218612791940 ]    mass: 40.078000  - symbol: Ca # 12    coordinates: [  0.000000000000000,  0.659718343166306,  0.143790547594602 ]    mass: 40.078000  - symbol: In # 13    coordinates: [  0.000000000000000,  0.873792254235837,  0.453380431442124 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.500000000000000,  0.903031176369009,  0.273021701940543 ]    mass: 114.818000  - symbol: In # 15    coordinates: [  0.500000000000000,  0.096968823630991,  0.773021701940543 ]    mass: 114.818000  - symbol: In # 16    coordinates: [  0.000000000000000,  0.126207745764163,  0.953380431442124 ]    mass: 114.818000  - symbol: In # 17    coordinates: [  0.500000000000000,  0.382037231593220,  0.458790108355681 ]    mass: 114.818000  - symbol: In # 18    coordinates: [  0.500000000000000,  0.400717258326495,  0.234264757973947 ]    mass: 114.818000  - symbol: In # 19    coordinates: [  0.500000000000000,  0.599282741673505,  0.734264757973947 ]    mass: 114.818000  - symbol: In # 20    coordinates: [  0.500000000000000,  0.617962768406780,  0.958790108355681 ]    mass: 114.818000  - symbol: O # 21    coordinates: [  0.000000000000000,  0.751144319257569,  0.996272228887703 ]    mass: 15.999400  - symbol: O # 22    coordinates: [  0.500000000000000,  0.744241819275198,  0.488383222963874 ]    mass: 15.999400  - symbol: O # 23    coordinates: [  0.500000000000000,  0.799801587757426,  0.166811910847927 ]    mass: 15.999400  - symbol: O # 24    coordinates: [  0.000000000000000,  0.791430031376220,  0.332950597949069 ]    mass: 15.999400  - symbol: O # 25    coordinates: [  0.000000000000000,  0.965600757369513,  0.744506634109216 ]    mass: 15.999400  - symbol: O # 26    coordinates: [  0.500000000000000,  0.997469231244206,  0.906158254682636 ]    mass: 15.999400  - symbol: O # 27    coordinates: [  0.000000000000000,  0.960889808055290,  0.567784393681764 ]    mass: 15.999400  - symbol: O # 28    coordinates: [  0.000000000000000,  0.039110191944710,  0.067784393681764 ]    mass: 15.999400  - symbol: O # 29    coordinates: [  0.500000000000000,  0.002530768755794,  0.406158254682636 ]    mass: 15.999400  - symbol: O # 30    coordinates: [  0.000000000000000,  0.034399242630487,  0.244506634109216 ]    mass: 15.999400  - symbol: O # 31    coordinates: [  0.000000000000000,  0.208569968623780,  0.832950597949069 ]    mass: 15.999400  - symbol: O # 32    coordinates: [  0.500000000000000,  0.200198412242574,  0.666811910847927 ]    mass: 15.999400  - symbol: O # 33    coordinates: [  0.500000000000000,  0.255758180724802,  0.988383222963874 ]    mass: 15.999400  - symbol: O # 34    coordinates: [  0.000000000000000,  0.248855680742431,  0.496272228887703 ]    mass: 15.999400  - symbol: O # 35    coordinates: [  0.500000000000000,  0.293756367676327,  0.340282910619196 ]    mass: 15.999400  - symbol: O # 36    coordinates: [  0.000000000000000,  0.294951758283747,  0.173405921625599 ]    mass: 15.999400  - symbol: O # 37    coordinates: [  0.000000000000000,  0.467596721491986,  0.755034889338815 ]    mass: 15.999400  - symbol: O # 38    coordinates: [  0.500000000000000,  0.468688315092637,  0.581778177209937 ]    mass: 15.999400  - symbol: O # 39    coordinates: [  0.000000000000000,  0.488771890976284,  0.926594195721815 ]    mass: 15.999400  - symbol: O # 40    coordinates: [  0.000000000000000,  0.511228109023716,  0.426594195721815 ]    mass: 15.999400  - symbol: O # 41    coordinates: [  0.500000000000000,  0.531311684907363,  0.081778177209937 ]    mass: 15.999400  - symbol: O # 42    coordinates: [  0.000000000000000,  0.532403278508014,  0.255034889338815 ]    mass: 15.999400  - symbol: O # 43    coordinates: [  0.000000000000000,  0.705048241716253,  0.673405921625599 ]    mass: 15.999400  - symbol: O # 44    coordinates: [  0.500000000000000,  0.706243632323673,  0.840282910619196 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.311008458829834,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.091964267173633,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.060485729928361 ] # c*unit_cell:  lattice:  - [     3.215346630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.873788599999997,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.532825199999998 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.846867265490211,  0.858595216332413 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.500000000000000,  0.868149222041905,  0.651491977723126 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.500000000000000,  0.890959430046455,  0.045647900586116 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.109040569953545,  0.545647900586116 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.131850777958095,  0.151491977723126 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.153132734509789,  0.358595216332413 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.340281656833694,  0.643790547594602 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.371509035409855,  0.854218612791940 ]    mass: 40.078000    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.387215758329457,  0.046828697621943 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.000000000000000,  0.612784241670543,  0.546828697621943 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.500000000000000,  0.628490964590145,  0.354218612791940 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.000000000000000,  0.659718343166306,  0.143790547594602 ]    mass: 40.078000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.000000000000000,  0.873792254235837,  0.453380431442124 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.500000000000000,  0.903031176369009,  0.273021701940543 ]    mass: 114.818000    reduced_to: 14  - symbol: In # 15    coordinates: [  0.500000000000000,  0.096968823630991,  0.773021701940543 ]    mass: 114.818000    reduced_to: 15  - symbol: In # 16    coordinates: [  0.000000000000000,  0.126207745764163,  0.953380431442124 ]    mass: 114.818000    reduced_to: 16  - symbol: In # 17    coordinates: [  0.500000000000000,  0.382037231593220,  0.458790108355681 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.500000000000000,  0.400717258326495,  0.234264757973947 ]    mass: 114.818000    reduced_to: 18  - symbol: In # 19    coordinates: [  0.500000000000000,  0.599282741673505,  0.734264757973947 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.500000000000000,  0.617962768406780,  0.958790108355681 ]    mass: 114.818000    reduced_to: 20  - symbol: O # 21    coordinates: [  0.000000000000000,  0.751144319257569,  0.996272228887703 ]    mass: 15.999400    reduced_to: 21  - symbol: O # 22    coordinates: [  0.500000000000000,  0.744241819275198,  0.488383222963874 ]    mass: 15.999400    reduced_to: 22  - symbol: O # 23    coordinates: [  0.500000000000000,  0.799801587757426,  0.166811910847927 ]    mass: 15.999400    reduced_to: 23  - symbol: O # 24    coordinates: [  0.000000000000000,  0.791430031376220,  0.332950597949069 ]    mass: 15.999400    reduced_to: 24  - symbol: O # 25    coordinates: [  0.000000000000000,  0.965600757369513,  0.744506634109216 ]    mass: 15.999400    reduced_to: 25  - symbol: O # 26    coordinates: [  0.500000000000000,  0.997469231244206,  0.906158254682636 ]    mass: 15.999400    reduced_to: 26  - symbol: O # 27    coordinates: [  0.000000000000000,  0.960889808055290,  0.567784393681764 ]    mass: 15.999400    reduced_to: 27  - symbol: O # 28    coordinates: [  0.000000000000000,  0.039110191944710,  0.067784393681764 ]    mass: 15.999400    reduced_to: 28  - symbol: O # 29    coordinates: [  0.500000000000000,  0.002530768755794,  0.406158254682636 ]    mass: 15.999400    reduced_to: 29  - symbol: O # 30    coordinates: [  0.000000000000000,  0.034399242630487,  0.244506634109216 ]    mass: 15.999400    reduced_to: 30  - symbol: O # 31    coordinates: [  0.000000000000000,  0.208569968623780,  0.832950597949069 ]    mass: 15.999400    reduced_to: 31  - symbol: O # 32    coordinates: [  0.500000000000000,  0.200198412242574,  0.666811910847927 ]    mass: 15.999400    reduced_to: 32  - symbol: O # 33    coordinates: [  0.500000000000000,  0.255758180724802,  0.988383222963874 ]    mass: 15.999400    reduced_to: 33  - symbol: O # 34    coordinates: [  0.000000000000000,  0.248855680742431,  0.496272228887703 ]    mass: 15.999400    reduced_to: 34  - symbol: O # 35    coordinates: [  0.500000000000000,  0.293756367676327,  0.340282910619196 ]    mass: 15.999400    reduced_to: 35  - symbol: O # 36    coordinates: [  0.000000000000000,  0.294951758283747,  0.173405921625599 ]    mass: 15.999400    reduced_to: 36  - symbol: O # 37    coordinates: [  0.000000000000000,  0.467596721491986,  0.755034889338815 ]    mass: 15.999400    reduced_to: 37  - symbol: O # 38    coordinates: [  0.500000000000000,  0.468688315092637,  0.581778177209937 ]    mass: 15.999400    reduced_to: 38  - symbol: O # 39    coordinates: [  0.000000000000000,  0.488771890976284,  0.926594195721815 ]    mass: 15.999400    reduced_to: 39  - symbol: O # 40    coordinates: [  0.000000000000000,  0.511228109023716,  0.426594195721815 ]    mass: 15.999400    reduced_to: 40  - symbol: O # 41    coordinates: [  0.500000000000000,  0.531311684907363,  0.081778177209937 ]    mass: 15.999400    reduced_to: 41  - symbol: O # 42    coordinates: [  0.000000000000000,  0.532403278508014,  0.255034889338815 ]    mass: 15.999400    reduced_to: 42  - symbol: O # 43    coordinates: [  0.000000000000000,  0.705048241716253,  0.673405921625599 ]    mass: 15.999400    reduced_to: 43  - symbol: O # 44    coordinates: [  0.500000000000000,  0.706243632323673,  0.840282910619196 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     9.646039890000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.873788599999997,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.532825199999998 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.846867265490211,  0.858595216332413 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.333333333333333,  0.846867265490211,  0.858595216332413 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.666666666666667,  0.846867265490211,  0.858595216332413 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.166666666666667,  0.868149222041905,  0.651491977723126 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.868149222041905,  0.651491977723126 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 6    coordinates: [  0.833333333333333,  0.868149222041905,  0.651491977723126 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 7    coordinates: [  0.166666666666667,  0.890959430046455,  0.045647900586116 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.890959430046455,  0.045647900586116 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.833333333333333,  0.890959430046455,  0.045647900586116 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 10    coordinates: [  0.166666666666667,  0.109040569953545,  0.545647900586116 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.500000000000000,  0.109040569953545,  0.545647900586116 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 12    coordinates: [  0.833333333333333,  0.109040569953545,  0.545647900586116 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 13    coordinates: [  0.166666666666667,  0.131850777958095,  0.151491977723126 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.500000000000000,  0.131850777958095,  0.151491977723126 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.833333333333333,  0.131850777958095,  0.151491977723126 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 16    coordinates: [  0.000000000000000,  0.153132734509789,  0.358595216332413 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 17    coordinates: [  0.333333333333333,  0.153132734509789,  0.358595216332413 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 18    coordinates: [  0.666666666666667,  0.153132734509789,  0.358595216332413 ]    mass: 40.078000    reduced_to: 16  - symbol: Ca # 19    coordinates: [  0.000000000000000,  0.340281656833694,  0.643790547594602 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.333333333333333,  0.340281656833694,  0.643790547594602 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 21    coordinates: [  0.666666666666667,  0.340281656833694,  0.643790547594602 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 22    coordinates: [  0.166666666666667,  0.371509035409855,  0.854218612791940 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.500000000000000,  0.371509035409855,  0.854218612791940 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 24    coordinates: [  0.833333333333333,  0.371509035409855,  0.854218612791940 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 25    coordinates: [  0.000000000000000,  0.387215758329457,  0.046828697621943 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.333333333333333,  0.387215758329457,  0.046828697621943 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 27    coordinates: [  0.666666666666667,  0.387215758329457,  0.046828697621943 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.000000000000000,  0.612784241670543,  0.546828697621943 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 29    coordinates: [  0.333333333333333,  0.612784241670543,  0.546828697621943 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 30    coordinates: [  0.666666666666667,  0.612784241670543,  0.546828697621943 ]    mass: 40.078000    reduced_to: 28  - symbol: Ca # 31    coordinates: [  0.166666666666667,  0.628490964590145,  0.354218612791940 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 32    coordinates: [  0.500000000000000,  0.628490964590145,  0.354218612791940 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 33    coordinates: [  0.833333333333333,  0.628490964590145,  0.354218612791940 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 34    coordinates: [  0.000000000000000,  0.659718343166306,  0.143790547594602 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 35    coordinates: [  0.333333333333333,  0.659718343166306,  0.143790547594602 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 36    coordinates: [  0.666666666666667,  0.659718343166306,  0.143790547594602 ]    mass: 40.078000    reduced_to: 34  - symbol: In # 37    coordinates: [  0.000000000000000,  0.873792254235837,  0.453380431442124 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.333333333333333,  0.873792254235837,  0.453380431442124 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 39    coordinates: [  0.666666666666667,  0.873792254235837,  0.453380431442124 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 40    coordinates: [  0.166666666666667,  0.903031176369009,  0.273021701940543 ]    mass: 114.818000    reduced_to: 40  - symbol: In # 41    coordinates: [  0.500000000000000,  0.903031176369009,  0.273021701940543 ]    mass: 114.818000    reduced_to: 40  - symbol: In # 42    coordinates: [  0.833333333333333,  0.903031176369009,  0.273021701940543 ]    mass: 114.818000    reduced_to: 40  - symbol: In # 43    coordinates: [  0.166666666666667,  0.096968823630991,  0.773021701940543 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.500000000000000,  0.096968823630991,  0.773021701940543 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 45    coordinates: [  0.833333333333333,  0.096968823630991,  0.773021701940543 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 46    coordinates: [  0.000000000000000,  0.126207745764163,  0.953380431442124 ]    mass: 114.818000    reduced_to: 46  - symbol: In # 47    coordinates: [  0.333333333333333,  0.126207745764163,  0.953380431442124 ]    mass: 114.818000    reduced_to: 46  - symbol: In # 48    coordinates: [  0.666666666666667,  0.126207745764163,  0.953380431442124 ]    mass: 114.818000    reduced_to: 46  - symbol: In # 49    coordinates: [  0.166666666666667,  0.382037231593220,  0.458790108355681 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.500000000000000,  0.382037231593220,  0.458790108355681 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 51    coordinates: [  0.833333333333333,  0.382037231593220,  0.458790108355681 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 52    coordinates: [  0.166666666666667,  0.400717258326495,  0.234264757973947 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 53    coordinates: [  0.500000000000000,  0.400717258326495,  0.234264757973947 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 54    coordinates: [  0.833333333333333,  0.400717258326495,  0.234264757973947 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 55    coordinates: [  0.166666666666667,  0.599282741673505,  0.734264757973947 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.500000000000000,  0.599282741673505,  0.734264757973947 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 57    coordinates: [  0.833333333333333,  0.599282741673505,  0.734264757973947 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 58    coordinates: [  0.166666666666667,  0.617962768406780,  0.958790108355681 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 59    coordinates: [  0.500000000000000,  0.617962768406780,  0.958790108355681 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 60    coordinates: [  0.833333333333333,  0.617962768406780,  0.958790108355681 ]    mass: 114.818000    reduced_to: 58  - symbol: O # 61    coordinates: [  0.000000000000000,  0.751144319257569,  0.996272228887703 ]    mass: 15.999400    reduced_to: 61  - symbol: O # 62    coordinates: [  0.333333333333333,  0.751144319257569,  0.996272228887703 ]    mass: 15.999400    reduced_to: 61  - symbol: O # 63    coordinates: [  0.666666666666667,  0.751144319257569,  0.996272228887703 ]    mass: 15.999400    reduced_to: 61  - symbol: O # 64    coordinates: [  0.166666666666667,  0.744241819275198,  0.488383222963874 ]    mass: 15.999400    reduced_to: 64  - symbol: O # 65    coordinates: [  0.500000000000000,  0.744241819275198,  0.488383222963874 ]    mass: 15.999400    reduced_to: 64  - symbol: O # 66    coordinates: [  0.833333333333333,  0.744241819275198,  0.488383222963874 ]    mass: 15.999400    reduced_to: 64  - symbol: O # 67    coordinates: [  0.166666666666667,  0.799801587757426,  0.166811910847927 ]    mass: 15.999400    reduced_to: 67  - symbol: O # 68    coordinates: [  0.500000000000000,  0.799801587757426,  0.166811910847927 ]    mass: 15.999400    reduced_to: 67  - symbol: O # 69    coordinates: [  0.833333333333333,  0.799801587757426,  0.166811910847927 ]    mass: 15.999400    reduced_to: 67  - symbol: O # 70    coordinates: [  0.000000000000000,  0.791430031376220,  0.332950597949069 ]    mass: 15.999400    reduced_to: 70  - symbol: O # 71    coordinates: [  0.333333333333333,  0.791430031376220,  0.332950597949069 ]    mass: 15.999400    reduced_to: 70  - symbol: O # 72    coordinates: [  0.666666666666667,  0.791430031376220,  0.332950597949069 ]    mass: 15.999400    reduced_to: 70  - symbol: O # 73    coordinates: [  0.000000000000000,  0.965600757369513,  0.744506634109216 ]    mass: 15.999400    reduced_to: 73  - symbol: O # 74    coordinates: [  0.333333333333333,  0.965600757369513,  0.744506634109216 ]    mass: 15.999400    reduced_to: 73  - symbol: O # 75    coordinates: [  0.666666666666667,  0.965600757369513,  0.744506634109216 ]    mass: 15.999400    reduced_to: 73  - symbol: O # 76    coordinates: [  0.166666666666667,  0.997469231244206,  0.906158254682636 ]    mass: 15.999400    reduced_to: 76  - symbol: O # 77    coordinates: [  0.500000000000000,  0.997469231244206,  0.906158254682636 ]    mass: 15.999400    reduced_to: 76  - symbol: O # 78    coordinates: [  0.833333333333333,  0.997469231244206,  0.906158254682636 ]    mass: 15.999400    reduced_to: 76  - symbol: O # 79    coordinates: [  0.000000000000000,  0.960889808055290,  0.567784393681764 ]    mass: 15.999400    reduced_to: 79  - symbol: O # 80    coordinates: [  0.333333333333333,  0.960889808055290,  0.567784393681764 ]    mass: 15.999400    reduced_to: 79  - symbol: O # 81    coordinates: [  0.666666666666667,  0.960889808055290,  0.567784393681764 ]    mass: 15.999400    reduced_to: 79  - symbol: O # 82    coordinates: [  0.000000000000000,  0.039110191944710,  0.067784393681764 ]    mass: 15.999400    reduced_to: 82  - symbol: O # 83    coordinates: [  0.333333333333333,  0.039110191944710,  0.067784393681764 ]    mass: 15.999400    reduced_to: 82  - symbol: O # 84    coordinates: [  0.666666666666667,  0.039110191944710,  0.067784393681764 ]    mass: 15.999400    reduced_to: 82  - symbol: O # 85    coordinates: [  0.166666666666667,  0.002530768755794,  0.406158254682636 ]    mass: 15.999400    reduced_to: 85  - symbol: O # 86    coordinates: [  0.500000000000000,  0.002530768755794,  0.406158254682636 ]    mass: 15.999400    reduced_to: 85  - symbol: O # 87    coordinates: [  0.833333333333333,  0.002530768755794,  0.406158254682636 ]    mass: 15.999400    reduced_to: 85  - symbol: O # 88    coordinates: [  0.000000000000000,  0.034399242630487,  0.244506634109216 ]    mass: 15.999400    reduced_to: 88  - symbol: O # 89    coordinates: [  0.333333333333333,  0.034399242630487,  0.244506634109216 ]    mass: 15.999400    reduced_to: 88  - symbol: O # 90    coordinates: [  0.666666666666667,  0.034399242630487,  0.244506634109216 ]    mass: 15.999400    reduced_to: 88  - symbol: O # 91    coordinates: [  0.000000000000000,  0.208569968623780,  0.832950597949069 ]    mass: 15.999400    reduced_to: 91  - symbol: O # 92    coordinates: [  0.333333333333333,  0.208569968623780,  0.832950597949069 ]    mass: 15.999400    reduced_to: 91  - symbol: O # 93    coordinates: [  0.666666666666667,  0.208569968623780,  0.832950597949069 ]    mass: 15.999400    reduced_to: 91  - symbol: O # 94    coordinates: [  0.166666666666667,  0.200198412242574,  0.666811910847927 ]    mass: 15.999400    reduced_to: 94  - symbol: O # 95    coordinates: [  0.500000000000000,  0.200198412242574,  0.666811910847927 ]    mass: 15.999400    reduced_to: 94  - symbol: O # 96    coordinates: [  0.833333333333333,  0.200198412242574,  0.666811910847927 ]    mass: 15.999400    reduced_to: 94  - symbol: O # 97    coordinates: [  0.166666666666667,  0.255758180724802,  0.988383222963874 ]    mass: 15.999400    reduced_to: 97  - symbol: O # 98    coordinates: [  0.500000000000000,  0.255758180724802,  0.988383222963874 ]    mass: 15.999400    reduced_to: 97  - symbol: O # 99    coordinates: [  0.833333333333333,  0.255758180724802,  0.988383222963874 ]    mass: 15.999400    reduced_to: 97  - symbol: O # 100    coordinates: [  0.000000000000000,  0.248855680742431,  0.496272228887703 ]    mass: 15.999400    reduced_to: 100  - symbol: O # 101    coordinates: [  0.333333333333333,  0.248855680742431,  0.496272228887703 ]    mass: 15.999400    reduced_to: 100  - symbol: O # 102    coordinates: [  0.666666666666667,  0.248855680742431,  0.496272228887703 ]    mass: 15.999400    reduced_to: 100  - symbol: O # 103    coordinates: [  0.166666666666667,  0.293756367676327,  0.340282910619196 ]    mass: 15.999400    reduced_to: 103  - symbol: O # 104    coordinates: [  0.500000000000000,  0.293756367676327,  0.340282910619196 ]    mass: 15.999400    reduced_to: 103  - symbol: O # 105    coordinates: [  0.833333333333333,  0.293756367676327,  0.340282910619196 ]    mass: 15.999400    reduced_to: 103  - symbol: O # 106    coordinates: [  0.000000000000000,  0.294951758283747,  0.173405921625599 ]    mass: 15.999400    reduced_to: 106  - symbol: O # 107    coordinates: [  0.333333333333333,  0.294951758283747,  0.173405921625599 ]    mass: 15.999400    reduced_to: 106  - symbol: O # 108    coordinates: [  0.666666666666667,  0.294951758283747,  0.173405921625599 ]    mass: 15.999400    reduced_to: 106  - symbol: O # 109    coordinates: [  0.000000000000000,  0.467596721491986,  0.755034889338815 ]    mass: 15.999400    reduced_to: 109  - symbol: O # 110    coordinates: [  0.333333333333333,  0.467596721491986,  0.755034889338815 ]    mass: 15.999400    reduced_to: 109  - symbol: O # 111    coordinates: [  0.666666666666667,  0.467596721491986,  0.755034889338815 ]    mass: 15.999400    reduced_to: 109  - symbol: O # 112    coordinates: [  0.166666666666667,  0.468688315092637,  0.581778177209937 ]    mass: 15.999400    reduced_to: 112  - symbol: O # 113    coordinates: [  0.500000000000000,  0.468688315092637,  0.581778177209937 ]    mass: 15.999400    reduced_to: 112  - symbol: O # 114    coordinates: [  0.833333333333333,  0.468688315092637,  0.581778177209937 ]    mass: 15.999400    reduced_to: 112  - symbol: O # 115    coordinates: [  0.000000000000000,  0.488771890976284,  0.926594195721815 ]    mass: 15.999400    reduced_to: 115  - symbol: O # 116    coordinates: [  0.333333333333333,  0.488771890976284,  0.926594195721815 ]    mass: 15.999400    reduced_to: 115  - symbol: O # 117    coordinates: [  0.666666666666667,  0.488771890976284,  0.926594195721815 ]    mass: 15.999400    reduced_to: 115  - symbol: O # 118    coordinates: [  0.000000000000000,  0.511228109023716,  0.426594195721815 ]    mass: 15.999400    reduced_to: 118  - symbol: O # 119    coordinates: [  0.333333333333333,  0.511228109023716,  0.426594195721815 ]    mass: 15.999400    reduced_to: 118  - symbol: O # 120    coordinates: [  0.666666666666667,  0.511228109023716,  0.426594195721815 ]    mass: 15.999400    reduced_to: 118  - symbol: O # 121    coordinates: [  0.166666666666667,  0.531311684907363,  0.081778177209937 ]    mass: 15.999400    reduced_to: 121  - symbol: O # 122    coordinates: [  0.500000000000000,  0.531311684907363,  0.081778177209937 ]    mass: 15.999400    reduced_to: 121  - symbol: O # 123    coordinates: [  0.833333333333333,  0.531311684907363,  0.081778177209937 ]    mass: 15.999400    reduced_to: 121  - symbol: O # 124    coordinates: [  0.000000000000000,  0.532403278508014,  0.255034889338815 ]    mass: 15.999400    reduced_to: 124  - symbol: O # 125    coordinates: [  0.333333333333333,  0.532403278508014,  0.255034889338815 ]    mass: 15.999400    reduced_to: 124  - symbol: O # 126    coordinates: [  0.666666666666667,  0.532403278508014,  0.255034889338815 ]    mass: 15.999400    reduced_to: 124  - symbol: O # 127    coordinates: [  0.000000000000000,  0.705048241716253,  0.673405921625599 ]    mass: 15.999400    reduced_to: 127  - symbol: O # 128    coordinates: [  0.333333333333333,  0.705048241716253,  0.673405921625599 ]    mass: 15.999400    reduced_to: 127  - symbol: O # 129    coordinates: [  0.666666666666667,  0.705048241716253,  0.673405921625599 ]    mass: 15.999400    reduced_to: 127  - symbol: O # 130    coordinates: [  0.166666666666667,  0.706243632323673,  0.840282910619196 ]    mass: 15.999400    reduced_to: 130  - symbol: O # 131    coordinates: [  0.500000000000000,  0.706243632323673,  0.840282910619196 ]    mass: 15.999400    reduced_to: 130  - symbol: O # 132    coordinates: [  0.833333333333333,  0.706243632323673,  0.840282910619196 ]    mass: 15.999400    reduced_to: 130nac:  born_effective_charge:  - # 1 (Ca)    - [  2.299361599545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.922784319545455, -0.179634800000000 ]    - [  0.000000000000000, -0.018507020000000,  2.005454760000000 ]  - # 2 (Ca)    - [  2.685084269545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.455895649545455,  0.006663360000000 ]    - [  0.000000000000000, -0.163572700000000,  2.545228680000000 ]  - # 3 (Ca)    - [  2.360053379545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.675234229545455, -0.032161230000000 ]    - [  0.000000000000000, -0.248400950000000,  2.351411470000000 ]  - # 4 (Ca)    - [  2.360053379545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.675234229545455,  0.032161230000000 ]    - [  0.000000000000000,  0.248400950000000,  2.351411470000000 ]  - # 5 (Ca)    - [  2.685084269545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.455895649545455, -0.006663360000000 ]    - [  0.000000000000000,  0.163572700000000,  2.545228680000000 ]  - # 6 (Ca)    - [  2.299361599545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.922784319545455,  0.179634800000000 ]    - [  0.000000000000000,  0.018507020000000,  2.005454760000000 ]  - # 7 (Ca)    - [  2.320453289545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.541694989545455, -0.051285570000000 ]    - [  0.000000000000000, -0.305458330000000,  2.174935370000000 ]  - # 8 (Ca)    - [  2.568085379545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.714100419545455, -0.045510770000000 ]    - [  0.000000000000000,  0.026169500000000,  2.362173270000000 ]  - # 9 (Ca)    - [  2.303902429545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.487636299545455,  0.138536470000000 ]    - [  0.000000000000000,  0.063638370000000,  2.297769780000000 ]  - # 10 (Ca)    - [  2.303902429545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.487636299545455, -0.138536470000000 ]    - [  0.000000000000000, -0.063638370000000,  2.297769780000000 ]  - # 11 (Ca)    - [  2.568085379545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.714100419545455,  0.045510770000000 ]    - [  0.000000000000000, -0.026169500000000,  2.362173270000000 ]  - # 12 (Ca)    - [  2.320453289545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.541694989545455,  0.051285570000000 ]    - [  0.000000000000000,  0.305458330000000,  2.174935370000000 ]  - # 13 (In)    - [  3.402234099545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.819113539545455, -0.046627510000000 ]    - [  0.000000000000000,  0.005207760000000,  2.965636920000000 ]  - # 14 (In)    - [  3.488019879545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.699970879545455,  0.168403100000000 ]    - [  0.000000000000000,  0.130873130000000,  3.204087040000000 ]  - # 15 (In)    - [  3.488019879545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.699970879545455, -0.168403100000000 ]    - [  0.000000000000000, -0.130873130000000,  3.204087040000000 ]  - # 16 (In)    - [  3.402234099545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.819113539545455,  0.046627510000000 ]    - [  0.000000000000000, -0.005207760000000,  2.965636920000000 ]  - # 17 (In)    - [  3.453366769545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.896388719545455,  0.209153650000000 ]    - [  0.000000000000000,  0.336784660000000,  3.162038290000000 ]  - # 18 (In)    - [  3.558694889545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.683424809545455, -0.235013980000000 ]    - [  0.000000000000000, -0.329787320000000,  3.133101760000000 ]  - # 19 (In)    - [  3.558694889545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.683424809545455,  0.235013980000000 ]    - [  0.000000000000000,  0.329787320000000,  3.133101760000000 ]  - # 20 (In)    - [  3.453366769545454,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.896388719545455, -0.209153650000000 ]    - [  0.000000000000000, -0.336784660000000,  3.162038290000000 ]  - # 21 (O)    - [ -2.527332090454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.433292310454545, -0.142530380000000 ]    - [  0.000000000000000, -0.092465700000000, -2.051847440000000 ]  - # 22 (O)    - [ -2.510752260454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.395048070454545,  0.303265910000000 ]    - [  0.000000000000000,  0.243198710000000, -1.947770670000000 ]  - # 23 (O)    - [ -1.933949700454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.244656400454546, -0.252044570000000 ]    - [  0.000000000000000, -0.293955420000000, -2.574746290000000 ]  - # 24 (O)    - [ -2.425187620454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.173832550454545,  0.147113790000000 ]    - [  0.000000000000000,  0.141321460000000, -2.093828310000000 ]  - # 25 (O)    - [ -2.556487550454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.163906990454545, -0.138865680000000 ]    - [  0.000000000000000, -0.198052810000000, -2.075255660000000 ]  - # 26 (O)    - [ -2.396058000454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.337913500454545, -0.064607540000000 ]    - [  0.000000000000000, -0.030033050000000, -2.194308860000000 ]  - # 27 (O)    - [ -2.356463340454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.185030990454545,  0.027020120000000 ]    - [  0.000000000000000,  0.086665510000000, -2.228981460000000 ]  - # 28 (O)    - [ -2.356463340454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.185030990454545, -0.027020120000000 ]    - [  0.000000000000000, -0.086665510000000, -2.228981460000000 ]  - # 29 (O)    - [ -2.396058000454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.337913500454545,  0.064607540000000 ]    - [  0.000000000000000,  0.030033050000000, -2.194308860000000 ]  - # 30 (O)    - [ -2.556487550454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.163906990454545,  0.138865680000000 ]    - [  0.000000000000000,  0.198052810000000, -2.075255660000000 ]  - # 31 (O)    - [ -2.425187620454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.173832550454545, -0.147113790000000 ]    - [  0.000000000000000, -0.141321460000000, -2.093828310000000 ]  - # 32 (O)    - [ -1.933949700454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.244656400454546,  0.252044570000000 ]    - [  0.000000000000000,  0.293955420000000, -2.574746290000000 ]  - # 33 (O)    - [ -2.510752260454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.395048070454545, -0.303265910000000 ]    - [  0.000000000000000, -0.243198710000000, -1.947770670000000 ]  - # 34 (O)    - [ -2.527332090454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.433292310454545,  0.142530380000000 ]    - [  0.000000000000000,  0.092465700000000, -2.051847440000000 ]  - # 35 (O)    - [ -1.884508180454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.235676720454545,  0.133181800000000 ]    - [  0.000000000000000,  0.191733500000000, -2.503790720000000 ]  - # 36 (O)    - [ -2.543940680454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.199156190454545, -0.185191780000000 ]    - [  0.000000000000000, -0.171657780000000, -2.115734440000000 ]  - # 37 (O)    - [ -2.488202610454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.062637410454545,  0.019972560000000 ]    - [  0.000000000000000,  0.152838630000000, -1.983310660000000 ]  - # 38 (O)    - [ -2.223621140454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.280233330454545, -0.046264210000000 ]    - [  0.000000000000000, -0.080814910000000, -2.425164300000000 ]  - # 39 (O)    - [ -2.592752810454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.184859390454545, -0.144142090000000 ]    - [  0.000000000000000, -0.263383450000000, -2.007098530000000 ]  - # 40 (O)    - [ -2.592752810454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.184859390454545,  0.144142090000000 ]    - [  0.000000000000000,  0.263383450000000, -2.007098530000000 ]  - # 41 (O)    - [ -2.223621140454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.280233330454545,  0.046264210000000 ]    - [  0.000000000000000,  0.080814910000000, -2.425164300000000 ]  - # 42 (O)    - [ -2.488202610454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.062637410454545, -0.019972560000000 ]    - [  0.000000000000000, -0.152838630000000, -1.983310660000000 ]  - # 43 (O)    - [ -2.543940680454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.199156190454545,  0.185191780000000 ]    - [  0.000000000000000,  0.171657780000000, -2.115734440000000 ]  - # 44 (O)    - [ -1.884508180454546,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.235676720454545, -0.133181800000000 ]    - [  0.000000000000000, -0.191733500000000, -2.503790720000000 ]  dielectric_constant:    - [  4.456785460000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  4.244710310000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.283876210000000 ]  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: [ 133, 134, 135, 136, 137, 138 ]  - atom:    2    pair_distance: 3.21534663    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: [ 139, 140, 141, 142, 143, 144 ]  - atom:    3    pair_distance: 3.21534663    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: [ 145, 146, 147, 148, 149, 150 ]  - atom:    4    pair_distance: 3.78971686    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: [ 151, 152, 153, 154, 155, 156 ]  - atom:    5    pair_distance: 5.91936329    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: [ 157, 158, 159, 160, 161, 162 ]  - atom:    6    pair_distance: 3.78971686    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: [ 163, 164, 165, 166, 167, 168 ]  - atom:    7    pair_distance: 3.51825222    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: [ 169, 170, 171, 172, 173, 174 ]  - atom:    8    pair_distance: 5.74934836    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: [ 175, 176, 177, 178, 179, 180 ]  - atom:    9    pair_distance: 3.51825222    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: [ 181, 182, 183, 184, 185, 186 ]  - atom:   10    pair_distance: 6.12217662    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: [ 187, 188, 189, 190, 191, 192 ]  - atom:   11    pair_distance: 7.62613628    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: [ 193, 194, 195, 196, 197, 198 ]  - atom:   12    pair_distance: 6.12217662    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: [ 199, 200, 201, 202, 203, 204 ]  - atom:   13    pair_distance: 5.96962575    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: [ 205, 206, 207, 208, 209, 210 ]  - atom:   14    pair_distance: 7.50422145    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: [ 211, 212, 213, 214, 215, 216 ]  - atom:   15    pair_distance: 5.96962575    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: [ 217, 218, 219, 220, 221, 222 ]  - atom:   16    pair_distance: 8.91202831    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: [ 223, 224, 225, 226, 227, 228 ]  - atom:   17    pair_distance: 9.47431806    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: [ 229, 230, 231, 232, 233, 234 ]  - atom:   18    pair_distance: 9.47431806    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: [ 235, 236, 237, 238, 239, 240 ]  - atom:   19    pair_distance: 6.43414337    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: [ 241, 242, 243, 244, 245, 246 ]  - atom:   20    pair_distance: 7.19281968    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: [ 247, 248, 249, 250, 251, 252 ]  - atom:   21    pair_distance: 7.19281968    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: [ 253, 254, 255, 256, 257, 258 ]  - atom:   22    pair_distance: 5.41367163    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: [ 259, 260, 261, 262, 263, 264 ]  - atom:   23    pair_distance: 7.06998928    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: [ 265, 266, 267, 268, 269, 270 ]  - atom:   24    pair_distance: 5.41367163    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: [ 271, 272, 273, 274, 275, 276 ]  - atom:   25    pair_distance: 5.88780732    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: [ 277, 278, 279, 280, 281, 282 ]  - atom:   26    pair_distance: 6.70855640    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: [ 283, 284, 285, 286, 287, 288 ]  - atom:   27    pair_distance: 6.70855640    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: [ 289, 290, 291, 292, 293, 294 ]  - atom:   28    pair_distance: 5.74861306    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: [ 295, 296, 297, 298, 299, 300 ]  - atom:   29    pair_distance: 6.58672954    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: [ 301, 302, 303, 304, 305, 306 ]  - atom:   30    pair_distance: 6.58672954    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: [ 307, 308, 309, 310, 311, 312 ]  - atom:   31    pair_distance: 8.68134609    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: [ 313, 314, 315, 316, 317, 318 ]  - atom:   32    pair_distance: 9.80013662    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: [ 319, 320, 321, 322, 323, 324 ]  - atom:   33    pair_distance: 8.68134609    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: [ 325, 326, 327, 328, 329, 330 ]  - 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[  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: [ 73625, 73626, 73627, 73628, 73629, 73630 ]  - atom:  112    pair_distance: 5.92716051    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: [ 73631, 73632, 73633, 73634, 73635, 73636 ]  - atom:  113    pair_distance: 7.47048456    displacements:    - [  0.0066361217692372,  0.0074807678659250,  0.0000000000000000 ]    - [ -0.0066361217692372, -0.0074807678659250,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73637, 73638, 73639, 73640 ]  - atom:  115    pair_distance: 0.00000000    displacements:    - [  0.0066361217692372,  0.0074807678659250,  0.0000000000000000 ]    - [ -0.0066361217692372, -0.0074807678659250,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73641, 73642, 73643, 73644 ]  - atom:  116    pair_distance: 3.21534663    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: [ 73645, 73646, 73647, 73648, 73649, 73650 ]  - atom:  118    pair_distance: 8.27001833    displacements:    - [  0.0066361217692372,  0.0074807678659250,  0.0000000000000000 ]    - [ -0.0066361217692372, -0.0074807678659250,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73651, 73652, 73653, 73654 ]  - atom:  119    pair_distance: 8.87308611    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: [ 73655, 73656, 73657, 73658, 73659, 73660 ]  - atom:  121    pair_distance: 3.06284815    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: [ 73661, 73662, 73663, 73664, 73665, 73666 ]  - atom:  122    pair_distance: 5.48251281    displacements:    - [  0.0066361217692372,  0.0074807678659250,  0.0000000000000000 ]    - [ -0.0066361217692372, -0.0074807678659250,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73667, 73668, 73669, 73670 ]  - atom:  124    pair_distance: 5.45073966    displacements:    - [  0.0066361217692372,  0.0074807678659250,  0.0000000000000000 ]    - [ -0.0066361217692372, -0.0074807678659250,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73671, 73672, 73673, 73674 ]  - atom:  125    pair_distance: 6.32842925    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: [ 73675, 73676, 73677, 73678, 73679, 73680 ]  - atom:  127    pair_distance: 4.80131250    displacements:    - [  0.0066361217692372,  0.0074807678659250,  0.0000000000000000 ]    - [ -0.0066361217692372, -0.0074807678659250,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73681, 73682, 73683, 73684 ]  - atom:  128    pair_distance: 5.77849943    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: [ 73685, 73686, 73687, 73688, 73689, 73690 ]  - atom:  130    pair_distance: 3.19575635    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: [ 73691, 73692, 73693, 73694, 73695, 73696 ]  - atom:  131    pair_distance: 5.55785629    displacements:    - [  0.0066361217692372,  0.0074807678659250,  0.0000000000000000 ]    - [ -0.0066361217692372, -0.0074807678659250,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 73697, 73698, 73699, 73700 ]displacement_pair_info:  number_of_singles: 132  number_of_pairs: 73568  duplicated_supercell_ids: # 0 means perfect supercell  - [ 3477, 151 ]  - [ 4269, 152 ]  - [ 5061, 153 ]  - [ 5501, 154 ]  - [ 5941, 155 ]  - [ 6381, 156 ]  - [ 3478, 943 ]  - [ 4270, 944 ]  - [ 5062, 945 ]  - [ 5502, 946 ]  - [ 5942, 947 ]  - [ 6382, 948 ]  - [ 3479, 1727 ]  - [ 4271, 1728 ]  - [ 5063, 1729 ]  - [ 5503, 1730 ]  - [ 5943, 1731 ]  - [ 6383, 1732 ]  - [ 3480, 2167 ]  - [ 4272, 2168 ]  - [ 5064, 2169 ]  - [ 5504, 2170 ]  - [ 5944, 2171 ]  - [ 6384, 2172 ]  - [ 3481, 2607 ]  - [ 4273, 2608 ]  - [ 5065, 2609 ]  - [ 5505, 2610 ]  - [ 5945, 2611 ]  - [ 6385, 2612 ]  - [ 3482, 3047 ]  - [ 4274, 3048 ]  - [ 5066, 3049 ]  - [ 5506, 3050 ]  - [ 5946, 3051 ]  - [ 6386, 3052 ]  - [ 6821, 169 ]  - [ 7613, 170 ]  - [ 8405, 171 ]  - [ 8845, 172 ]  - [ 9285, 173 ]  - [ 9725, 174 ]  - [ 6822, 961 ]  - [ 7614, 962 ]  - [ 8406, 963 ]  - [ 8846, 964 ]  - [ 9286, 965 ]  - [ 9726, 966 ]  - [ 6823, 1737 ]  - [ 7615, 1738 ]  - [ 8407, 1739 ]  - [ 8847, 1740 ]  - [ 9287, 1741 ]  - [ 9727, 1742 ]  - [ 6824, 2177 ]  - [ 7616, 2178 ]  - [ 8408, 2179 ]  - [ 8848, 2180 ]  - [ 9288, 2181 ]  - [ 9728, 2182 ]  - [ 6825, 2617 ]  - [ 7617, 2618 ]  - [ 8409, 2619 ]  - [ 8849, 2620 ]  - [ 9289, 2621 ]  - [ 9729, 2622 ]  - [ 6826, 3057 ]  - [ 7618, 3058 ]  - [ 8410, 3059 ]  - [ 8850, 3060 ]  - [ 9290, 3061 ]  - [ 9730, 3062 ]  - [ 10165, 241 ]  - [ 10957, 242 ]  - [ 10166, 1033 ]  - [ 10958, 1034 ]  - [ 12631, 2659 ]  - [ 13071, 2660 ]  - [ 12632, 3099 ]  - [ 13072, 3100 ]  - [ 13509, 259 ]  - [ 14301, 260 ]  - [ 15093, 261 ]  - [ 15533, 262 ]  - [ 15973, 263 ]  - [ 16413, 264 ]  - [ 13510, 1051 ]  - [ 14302, 1052 ]  - [ 15094, 1053 ]  - [ 15534, 1054 ]  - [ 15974, 1055 ]  - [ 16414, 1056 ]  - [ 13511, 1787 ]  - [ 14303, 1788 ]  - [ 15095, 1789 ]  - [ 15535, 1790 ]  - [ 15975, 1791 ]  - [ 16415, 1792 ]  - [ 13512, 2227 ]  - [ 14304, 2228 ]  - [ 15096, 2229 ]  - [ 15536, 2230 ]  - [ 15976, 2231 ]  - [ 16416, 2232 ]  - [ 13513, 2667 ]  - [ 14305, 2668 ]  - [ 15097, 2669 ]  - [ 15537, 2670 ]  - [ 15977, 2671 ]  - [ 16417, 2672 ]  - [ 13514, 3107 ]  - [ 14306, 3108 ]  - [ 15098, 3109 ]  - [ 15538, 3110 ]  - [ 15978, 3111 ]  - [ 16418, 3112 ]  - [ 16853, 277 ]  - [ 17645, 278 ]  - [ 16854, 1069 ]  - [ 17646, 1070 ]  - [ 19319, 2679 ]  - [ 19759, 2680 ]  - [ 19320, 3119 ]  - [ 19760, 3120 ]  - [ 20197, 349 ]  - [ 20989, 350 ]  - [ 20198, 1141 ]  - [ 20990, 1142 ]  - [ 22663, 2719 ]  - [ 23103, 2720 ]  - [ 22664, 3159 ]  - [ 23104, 3160 ]  - [ 23541, 367 ]  - [ 24333, 368 ]  - [ 25125, 369 ]  - [ 25565, 370 ]  - [ 26005, 371 ]  - [ 26445, 372 ]  - [ 23542, 1159 ]  - [ 24334, 1160 ]  - [ 25126, 1161 ]  - [ 25566, 1162 ]  - [ 26006, 1163 ]  - [ 26446, 1164 ]  - [ 23543, 1847 ]  - [ 24335, 1848 ]  - [ 25127, 1849 ]  - [ 25567, 1850 ]  - [ 26007, 1851 ]  - [ 26447, 1852 ]  - [ 23544, 2287 ]  - [ 24336, 2288 ]  - [ 25128, 2289 ]  - [ 25568, 2290 ]  - [ 26008, 2291 ]  - [ 26448, 2292 ]  - [ 23545, 2727 ]  - [ 24337, 2728 ]  - [ 25129, 2729 ]  - [ 25569, 2730 ]  - [ 26009, 2731 ]  - [ 26449, 2732 ]  - [ 23546, 3167 ]  - [ 24338, 3168 ]  - [ 25130, 3169 ]  - [ 25570, 3170 ]  - [ 26010, 3171 ]  - [ 26450, 3172 ]  - [ 26885, 421 ]  - [ 27677, 422 ]  - [ 28469, 423 ]  - [ 28909, 424 ]  - [ 29349, 425 ]  - [ 29789, 426 ]  - [ 26886, 1213 ]  - [ 27678, 1214 ]  - [ 28470, 1215 ]  - [ 28910, 1216 ]  - [ 29350, 1217 ]  - [ 29790, 1218 ]  - [ 26887, 1877 ]  - [ 27679, 1878 ]  - [ 28471, 1879 ]  - [ 28911, 1880 ]  - [ 29351, 1881 ]  - [ 29791, 1882 ]  - [ 26888, 2317 ]  - [ 27680, 2318 ]  - [ 28472, 2319 ]  - [ 28912, 2320 ]  - [ 29352, 2321 ]  - [ 29792, 2322 ]  - [ 26889, 2757 ]  - [ 27681, 2758 ]  - [ 28473, 2759 ]  - [ 28913, 2760 ]  - [ 29353, 2761 ]  - [ 29793, 2762 ]  - [ 26890, 3197 ]  - [ 27682, 3198 ]  - [ 28474, 3199 ]  - [ 28914, 3200 ]  - [ 29354, 3201 ]  - [ 29794, 3202 ]  - [ 30229, 439 ]  - [ 31021, 440 ]  - [ 31813, 441 ]  - [ 32253, 442 ]  - [ 32693, 443 ]  - [ 33133, 444 ]  - [ 30230, 1231 ]  - [ 31022, 1232 ]  - [ 31814, 1233 ]  - [ 32254, 1234 ]  - [ 32694, 1235 ]  - [ 33134, 1236 ]  - [ 30231, 1887 ]  - [ 31023, 1888 ]  - [ 31815, 1889 ]  - [ 32255, 1890 ]  - [ 32695, 1891 ]  - [ 33135, 1892 ]  - [ 30232, 2327 ]  - [ 31024, 2328 ]  - [ 31816, 2329 ]  - [ 32256, 2330 ]  - [ 32696, 2331 ]  - [ 33136, 2332 ]  - [ 30233, 2767 ]  - [ 31025, 2768 ]  - [ 31817, 2769 ]  - [ 32257, 2770 ]  - [ 32697, 2771 ]  - [ 33137, 2772 ]  - [ 30234, 3207 ]  - [ 31026, 3208 ]  - [ 31818, 3209 ]  - [ 32258, 3210 ]  - [ 32698, 3211 ]  - [ 33138, 3212 ]  - [ 33573, 493 ]  - [ 34365, 494 ]  - [ 33574, 1285 ]  - [ 34366, 1286 ]  - [ 36039, 2799 ]  - [ 36479, 2800 ]  - [ 36040, 3239 ]  - [ 36480, 3240 ]  - [ 36917, 511 ]  - [ 37709, 512 ]  - [ 38501, 513 ]  - [ 38941, 514 ]  - [ 39381, 515 ]  - [ 39821, 516 ]  - [ 36918, 1303 ]  - [ 37710, 1304 ]  - [ 38502, 1305 ]  - [ 38942, 1306 ]  - [ 39382, 1307 ]  - [ 39822, 1308 ]  - [ 36919, 1927 ]  - [ 37711, 1928 ]  - [ 38503, 1929 ]  - [ 38943, 1930 ]  - [ 39383, 1931 ]  - [ 39823, 1932 ]  - [ 36920, 2367 ]  - [ 37712, 2368 ]  - [ 38504, 2369 ]  - [ 38944, 2370 ]  - [ 39384, 2371 ]  - [ 39824, 2372 ]  - [ 36921, 2807 ]  - [ 37713, 2808 ]  - [ 38505, 2809 ]  - [ 38945, 2810 ]  - [ 39385, 2811 ]  - [ 39825, 2812 ]  - [ 36922, 3247 ]  - [ 37714, 3248 ]  - [ 38506, 3249 ]  - [ 38946, 3250 ]  - [ 39386, 3251 ]  - [ 39826, 3252 ]  - [ 40261, 529 ]  - [ 41053, 530 ]  - [ 41845, 531 ]  - [ 42285, 532 ]  - [ 42725, 533 ]  - [ 43165, 534 ]  - [ 40262, 1321 ]  - [ 41054, 1322 ]  - [ 41846, 1323 ]  - [ 42286, 1324 ]  - [ 42726, 1325 ]  - [ 43166, 1326 ]  - [ 40263, 1937 ]  - [ 41055, 1938 ]  - [ 41847, 1939 ]  - [ 42287, 1940 ]  - [ 42727, 1941 ]  - [ 43167, 1942 ]  - [ 40264, 2377 ]  - [ 41056, 2378 ]  - [ 41848, 2379 ]  - [ 42288, 2380 ]  - [ 42728, 2381 ]  - [ 43168, 2382 ]  - [ 40265, 2817 ]  - [ 41057, 2818 ]  - [ 41849, 2819 ]  - [ 42289, 2820 ]  - [ 42729, 2821 ]  - [ 43169, 2822 ]  - [ 40266, 3257 ]  - [ 41058, 3258 ]  - [ 41850, 3259 ]  - [ 42290, 3260 ]  - [ 42730, 3261 ]  - [ 43170, 3262 ]  - [ 43605, 547 ]  - [ 44397, 548 ]  - [ 43606, 1339 ]  - [ 44398, 1340 ]  - [ 46071, 2829 ]  - [ 46511, 2830 ]  - [ 46072, 3269 ]  - [ 46512, 3270 ]  - [ 46949, 565 ]  - [ 47741, 566 ]  - [ 46950, 1357 ]  - [ 47742, 1358 ]  - [ 49415, 2839 ]  - [ 49855, 2840 ]  - [ 49416, 3279 ]  - [ 49856, 3280 ]  - [ 50293, 583 ]  - [ 51085, 584 ]  - [ 51877, 585 ]  - [ 52317, 586 ]  - [ 52757, 587 ]  - [ 53197, 588 ]  - [ 50294, 1375 ]  - [ 51086, 1376 ]  - [ 51878, 1377 ]  - [ 52318, 1378 ]  - [ 52758, 1379 ]  - [ 53198, 1380 ]  - [ 50295, 1967 ]  - [ 51087, 1968 ]  - [ 51879, 1969 ]  - [ 52319, 1970 ]  - [ 52759, 1971 ]  - [ 53199, 1972 ]  - [ 50296, 2407 ]  - [ 51088, 2408 ]  - [ 51880, 2409 ]  - [ 52320, 2410 ]  - [ 52760, 2411 ]  - [ 53200, 2412 ]  - [ 50297, 2847 ]  - [ 51089, 2848 ]  - [ 51881, 2849 ]  - [ 52321, 2850 ]  - [ 52761, 2851 ]  - [ 53201, 2852 ]  - [ 50298, 3287 ]  - [ 51090, 3288 ]  - [ 51882, 3289 ]  - [ 52322, 3290 ]  - [ 52762, 3291 ]  - [ 53202, 3292 ]  - [ 53637, 601 ]  - [ 54429, 602 ]  - [ 53638, 1393 ]  - [ 54430, 1394 ]  - [ 56103, 2859 ]  - [ 56543, 2860 ]  - [ 56104, 3299 ]  - [ 56544, 3300 ]  - [ 56981, 745 ]  - [ 57773, 746 ]  - [ 58565, 747 ]  - [ 59005, 748 ]  - [ 59445, 749 ]  - [ 59885, 750 ]  - [ 56982, 1537 ]  - [ 57774, 1538 ]  - [ 58566, 1539 ]  - [ 59006, 1540 ]  - [ 59446, 1541 ]  - [ 59886, 1542 ]  - [ 56983, 2057 ]  - [ 57775, 2058 ]  - [ 58567, 2059 ]  - [ 59007, 2060 ]  - [ 59447, 2061 ]  - [ 59887, 2062 ]  - [ 56984, 2497 ]  - [ 57776, 2498 ]  - [ 58568, 2499 ]  - [ 59008, 2500 ]  - [ 59448, 2501 ]  - [ 59888, 2502 ]  - [ 56985, 2937 ]  - [ 57777, 2938 ]  - [ 58569, 2939 ]  - [ 59009, 2940 ]  - [ 59449, 2941 ]  - [ 59889, 2942 ]  - [ 56986, 3377 ]  - [ 57778, 3378 ]  - [ 58570, 3379 ]  - [ 59010, 3380 ]  - [ 59450, 3381 ]  - [ 59890, 3382 ]  - [ 60325, 763 ]  - [ 61117, 764 ]  - [ 60326, 1555 ]  - [ 61118, 1556 ]  - [ 62791, 2949 ]  - [ 63231, 2950 ]  - [ 62792, 3389 ]  - [ 63232, 3390 ]  - [ 63669, 781 ]  - [ 64461, 782 ]  - [ 63670, 1573 ]  - [ 64462, 1574 ]  - [ 66135, 2959 ]  - [ 66575, 2960 ]  - [ 66136, 3399 ]  - [ 66576, 3400 ]  - [ 67013, 799 ]  - [ 67805, 800 ]  - [ 68597, 801 ]  - 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