# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/24fb8e7d-8575-4032-9a6b-d21814d9c5d9/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 ErCuS2 / Pnma (62) / materials id 12454](https://mdr.nims.go.jp/datasets/b4e86bcb-543e-42a8-b311-2c6ceb8bfcbe)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"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,   4,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    13.108669919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.864834140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.136469760000000 ] # c  points:  - symbol: S # 1    coordinates: [  0.294990017388919,  0.750000000000000,  0.255577060319812 ]    mass: 32.065000  - symbol: S # 2    coordinates: [  0.705009982611081,  0.250000000000000,  0.744422939680188 ]    mass: 32.065000  - symbol: S # 3    coordinates: [  0.205009982611081,  0.250000000000000,  0.755577060319812 ]    mass: 32.065000  - symbol: S # 4    coordinates: [  0.794990017388919,  0.750000000000000,  0.244422939680188 ]    mass: 32.065000  - symbol: S # 5    coordinates: [  0.457557365136159,  0.750000000000000,  0.747849313686196 ]    mass: 32.065000  - symbol: S # 6    coordinates: [  0.957557365136159,  0.750000000000000,  0.752150686313804 ]    mass: 32.065000  - symbol: S # 7    coordinates: [  0.042442634863841,  0.250000000000000,  0.247849313686196 ]    mass: 32.065000  - symbol: S # 8    coordinates: [  0.542442634863841,  0.250000000000000,  0.252150686313804 ]    mass: 32.065000  - symbol: Cu # 9    coordinates: [  0.457871698896729,  0.750000000000000,  0.129051561860476 ]    mass: 63.546000  - symbol: Cu # 10    coordinates: [  0.042128301103271,  0.250000000000000,  0.629051561860476 ]    mass: 63.546000  - symbol: Cu # 11    coordinates: [  0.542128301103271,  0.250000000000000,  0.870948438139524 ]    mass: 63.546000  - symbol: Cu # 12    coordinates: [  0.957871698896729,  0.750000000000000,  0.370948438139524 ]    mass: 63.546000  - symbol: Er # 13    coordinates: [  0.632371514760465,  0.750000000000000,  0.504654003512988 ]    mass: 167.259000  - symbol: Er # 14    coordinates: [  0.367628485239535,  0.250000000000000,  0.495345996487012 ]    mass: 167.259000  - symbol: Er # 15    coordinates: [  0.867628485239535,  0.250000000000000,  0.004654003512988 ]    mass: 167.259000  - symbol: Er # 16    coordinates: [  0.132371514760465,  0.750000000000000,  0.995345996487012 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.076285390211427,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.258743315696337,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.162960144694007 ] # c*unit_cell:  lattice:  - [    13.108669919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.864834140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.136469760000000 ] # c  points:  - symbol: S # 1    coordinates: [  0.294990017388919,  0.750000000000000,  0.255577060319812 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.705009982611081,  0.250000000000000,  0.744422939680188 ]    mass: 32.065000    reduced_to: 2  - symbol: S # 3    coordinates: [  0.205009982611081,  0.250000000000000,  0.755577060319812 ]    mass: 32.065000    reduced_to: 3  - symbol: S # 4    coordinates: [  0.794990017388919,  0.750000000000000,  0.244422939680188 ]    mass: 32.065000    reduced_to: 4  - symbol: S # 5    coordinates: [  0.457557365136159,  0.750000000000000,  0.747849313686196 ]    mass: 32.065000    reduced_to: 5  - symbol: S # 6    coordinates: [  0.957557365136159,  0.750000000000000,  0.752150686313804 ]    mass: 32.065000    reduced_to: 6  - symbol: S # 7    coordinates: [  0.042442634863841,  0.250000000000000,  0.247849313686196 ]    mass: 32.065000    reduced_to: 7  - symbol: S # 8    coordinates: [  0.542442634863841,  0.250000000000000,  0.252150686313804 ]    mass: 32.065000    reduced_to: 8  - symbol: Cu # 9    coordinates: [  0.457871698896729,  0.750000000000000,  0.129051561860476 ]    mass: 63.546000    reduced_to: 9  - symbol: Cu # 10    coordinates: [  0.042128301103271,  0.250000000000000,  0.629051561860476 ]    mass: 63.546000    reduced_to: 10  - symbol: Cu # 11    coordinates: [  0.542128301103271,  0.250000000000000,  0.870948438139524 ]    mass: 63.546000    reduced_to: 11  - symbol: Cu # 12    coordinates: [  0.957871698896729,  0.750000000000000,  0.370948438139524 ]    mass: 63.546000    reduced_to: 12  - symbol: Er # 13    coordinates: [  0.632371514760465,  0.750000000000000,  0.504654003512988 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 14    coordinates: [  0.367628485239535,  0.250000000000000,  0.495345996487012 ]    mass: 167.259000    reduced_to: 14  - symbol: Er # 15    coordinates: [  0.867628485239535,  0.250000000000000,  0.004654003512988 ]    mass: 167.259000    reduced_to: 15  - symbol: Er # 16    coordinates: [  0.132371514760465,  0.750000000000000,  0.995345996487012 ]    mass: 167.259000    reduced_to: 16supercell:  lattice:  - [    13.108669919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.459336560000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.272939520000000 ] # c  points:  - symbol: S # 1    coordinates: [  0.294990017388919,  0.187500000000000,  0.127788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 2    coordinates: [  0.294990017388919,  0.437500000000000,  0.127788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 3    coordinates: [  0.294990017388919,  0.687500000000000,  0.127788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 4    coordinates: [  0.294990017388919,  0.937500000000000,  0.127788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 5    coordinates: [  0.294990017388919,  0.187500000000000,  0.627788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 6    coordinates: [  0.294990017388919,  0.437500000000000,  0.627788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 7    coordinates: [  0.294990017388919,  0.687500000000000,  0.627788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 8    coordinates: [  0.294990017388919,  0.937500000000000,  0.627788530159906 ]    mass: 32.065000    reduced_to: 1  - symbol: S # 9    coordinates: [  0.705009982611081,  0.062500000000000,  0.372211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 10    coordinates: [  0.705009982611081,  0.312500000000000,  0.372211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 11    coordinates: [  0.705009982611081,  0.562500000000000,  0.372211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 12    coordinates: [  0.705009982611081,  0.812500000000000,  0.372211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 13    coordinates: [  0.705009982611081,  0.062500000000000,  0.872211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 14    coordinates: [  0.705009982611081,  0.312500000000000,  0.872211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 15    coordinates: [  0.705009982611081,  0.562500000000000,  0.872211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 16    coordinates: [  0.705009982611081,  0.812500000000000,  0.872211469840094 ]    mass: 32.065000    reduced_to: 9  - symbol: S # 17    coordinates: [  0.205009982611081,  0.062500000000000,  0.377788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 18    coordinates: [  0.205009982611081,  0.312500000000000,  0.377788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 19    coordinates: [  0.205009982611081,  0.562500000000000,  0.377788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 20    coordinates: [  0.205009982611081,  0.812500000000000,  0.377788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 21    coordinates: [  0.205009982611081,  0.062500000000000,  0.877788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 22    coordinates: [  0.205009982611081,  0.312500000000000,  0.877788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 23    coordinates: [  0.205009982611081,  0.562500000000000,  0.877788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 24    coordinates: [  0.205009982611081,  0.812500000000000,  0.877788530159906 ]    mass: 32.065000    reduced_to: 17  - symbol: S # 25    coordinates: [  0.794990017388919,  0.187500000000000,  0.122211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 26    coordinates: [  0.794990017388919,  0.437500000000000,  0.122211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 27    coordinates: [  0.794990017388919,  0.687500000000000,  0.122211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 28    coordinates: [  0.794990017388919,  0.937500000000000,  0.122211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 29    coordinates: [  0.794990017388919,  0.187500000000000,  0.622211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 30    coordinates: [  0.794990017388919,  0.437500000000000,  0.622211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 31    coordinates: [  0.794990017388919,  0.687500000000000,  0.622211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 32    coordinates: [  0.794990017388919,  0.937500000000000,  0.622211469840094 ]    mass: 32.065000    reduced_to: 25  - symbol: S # 33    coordinates: [  0.457557365136159,  0.187500000000000,  0.373924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 34    coordinates: [  0.457557365136159,  0.437500000000000,  0.373924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 35    coordinates: [  0.457557365136159,  0.687500000000000,  0.373924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 36    coordinates: [  0.457557365136159,  0.937500000000000,  0.373924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 37    coordinates: [  0.457557365136159,  0.187500000000000,  0.873924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 38    coordinates: [  0.457557365136159,  0.437500000000000,  0.873924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 39    coordinates: [  0.457557365136159,  0.687500000000000,  0.873924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 40    coordinates: [  0.457557365136159,  0.937500000000000,  0.873924656843098 ]    mass: 32.065000    reduced_to: 33  - symbol: S # 41    coordinates: [  0.957557365136159,  0.187500000000000,  0.376075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 42    coordinates: [  0.957557365136159,  0.437500000000000,  0.376075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 43    coordinates: [  0.957557365136159,  0.687500000000000,  0.376075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 44    coordinates: [  0.957557365136159,  0.937500000000000,  0.376075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 45    coordinates: [  0.957557365136159,  0.187500000000000,  0.876075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 46    coordinates: [  0.957557365136159,  0.437500000000000,  0.876075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 47    coordinates: [  0.957557365136159,  0.687500000000000,  0.876075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 48    coordinates: [  0.957557365136159,  0.937500000000000,  0.876075343156902 ]    mass: 32.065000    reduced_to: 41  - symbol: S # 49    coordinates: [  0.042442634863841,  0.062500000000000,  0.123924656843098 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 50    coordinates: [  0.042442634863841,  0.312500000000000,  0.123924656843098 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 51    coordinates: [  0.042442634863841,  0.562500000000000,  0.123924656843098 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 52    coordinates: [  0.042442634863841,  0.812500000000000,  0.123924656843098 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 53    coordinates: [  0.042442634863841,  0.062500000000000,  0.623924656843098 ]    mass: 32.065000    reduced_to: 49  - symbol: S # 54    coordinates: [  0.042442634863841,  0.312500000000000,  0.623924656843098 ]    mass: 32.065000    reduced_to: 49  - 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symbol: S # 63    coordinates: [  0.542442634863841,  0.562500000000000,  0.626075343156902 ]    mass: 32.065000    reduced_to: 57  - symbol: S # 64    coordinates: [  0.542442634863841,  0.812500000000000,  0.626075343156902 ]    mass: 32.065000    reduced_to: 57  - symbol: Cu # 65    coordinates: [  0.457871698896729,  0.187500000000000,  0.064525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 66    coordinates: [  0.457871698896729,  0.437500000000000,  0.064525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 67    coordinates: [  0.457871698896729,  0.687500000000000,  0.064525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 68    coordinates: [  0.457871698896729,  0.937500000000000,  0.064525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 69    coordinates: [  0.457871698896729,  0.187500000000000,  0.564525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 70    coordinates: [  0.457871698896729,  0.437500000000000,  0.564525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 71    coordinates: [  0.457871698896729,  0.687500000000000,  0.564525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 72    coordinates: [  0.457871698896729,  0.937500000000000,  0.564525780930238 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 73    coordinates: [  0.042128301103271,  0.062500000000000,  0.314525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 74    coordinates: [  0.042128301103271,  0.312500000000000,  0.314525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 75    coordinates: [  0.042128301103271,  0.562500000000000,  0.314525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 76    coordinates: [  0.042128301103271,  0.812500000000000,  0.314525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 77    coordinates: [  0.042128301103271,  0.062500000000000,  0.814525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 78    coordinates: [  0.042128301103271,  0.312500000000000,  0.814525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 79    coordinates: [  0.042128301103271,  0.562500000000000,  0.814525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 80    coordinates: [  0.042128301103271,  0.812500000000000,  0.814525780930238 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 81    coordinates: [  0.542128301103271,  0.062500000000000,  0.435474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 82    coordinates: [  0.542128301103271,  0.312500000000000,  0.435474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 83    coordinates: [  0.542128301103271,  0.562500000000000,  0.435474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 84    coordinates: [  0.542128301103271,  0.812500000000000,  0.435474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 85    coordinates: [  0.542128301103271,  0.062500000000000,  0.935474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 86    coordinates: [  0.542128301103271,  0.312500000000000,  0.935474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 87    coordinates: [  0.542128301103271,  0.562500000000000,  0.935474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 88    coordinates: [  0.542128301103271,  0.812500000000000,  0.935474219069762 ]    mass: 63.546000    reduced_to: 81  - symbol: Cu # 89    coordinates: [  0.957871698896729,  0.187500000000000,  0.185474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 90    coordinates: [  0.957871698896729,  0.437500000000000,  0.185474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 91    coordinates: [  0.957871698896729,  0.687500000000000,  0.185474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 92    coordinates: [  0.957871698896729,  0.937500000000000,  0.185474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 93    coordinates: [  0.957871698896729,  0.187500000000000,  0.685474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 94    coordinates: [  0.957871698896729,  0.437500000000000,  0.685474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 95    coordinates: [  0.957871698896729,  0.687500000000000,  0.685474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Cu # 96    coordinates: [  0.957871698896729,  0.937500000000000,  0.685474219069762 ]    mass: 63.546000    reduced_to: 89  - symbol: Er # 97    coordinates: [  0.632371514760465,  0.187500000000000,  0.252327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 98    coordinates: [  0.632371514760465,  0.437500000000000,  0.252327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 99    coordinates: [  0.632371514760465,  0.687500000000000,  0.252327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 100    coordinates: [  0.632371514760465,  0.937500000000000,  0.252327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 101    coordinates: [  0.632371514760465,  0.187500000000000,  0.752327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 102    coordinates: [  0.632371514760465,  0.437500000000000,  0.752327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 103    coordinates: [  0.632371514760465,  0.687500000000000,  0.752327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 104    coordinates: [  0.632371514760465,  0.937500000000000,  0.752327001756494 ]    mass: 167.259000    reduced_to: 97  - symbol: Er # 105    coordinates: [  0.367628485239535,  0.062500000000000,  0.247672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 106    coordinates: [  0.367628485239535,  0.312500000000000,  0.247672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 107    coordinates: [  0.367628485239535,  0.562500000000000,  0.247672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 108    coordinates: [  0.367628485239535,  0.812500000000000,  0.247672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 109    coordinates: [  0.367628485239535,  0.062500000000000,  0.747672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 110    coordinates: [  0.367628485239535,  0.312500000000000,  0.747672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 111    coordinates: [  0.367628485239535,  0.562500000000000,  0.747672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 112    coordinates: [  0.367628485239535,  0.812500000000000,  0.747672998243506 ]    mass: 167.259000    reduced_to: 105  - symbol: Er # 113    coordinates: [  0.867628485239535,  0.062500000000000,  0.002327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 114    coordinates: [  0.867628485239535,  0.312500000000000,  0.002327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 115    coordinates: [  0.867628485239535,  0.562500000000000,  0.002327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 116    coordinates: [  0.867628485239535,  0.812500000000000,  0.002327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 117    coordinates: [  0.867628485239535,  0.062500000000000,  0.502327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 118    coordinates: [  0.867628485239535,  0.312500000000000,  0.502327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 119    coordinates: [  0.867628485239535,  0.562500000000000,  0.502327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 120    coordinates: [  0.867628485239535,  0.812500000000000,  0.502327001756494 ]    mass: 167.259000    reduced_to: 113  - symbol: Er # 121    coordinates: [  0.132371514760465,  0.187500000000000,  0.497672998243506 ]    mass: 167.259000    reduced_to: 121  - symbol: Er # 122    coordinates: [  0.132371514760465,  0.437500000000000,  0.497672998243506 ]    mass: 167.259000    reduced_to: 121  - symbol: Er # 123    coordinates: [  0.132371514760465,  0.687500000000000,  0.497672998243506 ]    mass: 167.259000    reduced_to: 121  - symbol: Er # 124    coordinates: [  0.132371514760465,  0.937500000000000,  0.497672998243506 ]    mass: 167.259000    reduced_to: 121  - symbol: Er # 125    coordinates: [  0.132371514760465,  0.187500000000000,  0.997672998243506 ]    mass: 167.259000    reduced_to: 121  - symbol: Er # 126    coordinates: [  0.132371514760465,  0.437500000000000,  0.997672998243506 ]    mass: 167.259000    reduced_to: 121  - symbol: Er # 127    coordinates: [  0.132371514760465,  0.687500000000000,  0.997672998243506 ]    mass: 167.259000    reduced_to: 121  - symbol: Er # 128    coordinates: [  0.132371514760465,  0.937500000000000,  0.997672998243506 ]    mass: 167.259000    reduced_to: 121nac:  born_effective_charge:  - # 1 (S)    - [ -2.605144830000000,  0.000000000000000, -1.091843300000000 ]    - [  0.000000000000000, -2.620554050000000,  0.000000000000000 ]    - [ -1.040273360000000,  0.000000000000000, -2.335062687500000 ]  - # 2 (S)    - [ -2.605144830000000,  0.000000000000000, -1.091843300000000 ]    - [  0.000000000000000, -2.620554050000000,  0.000000000000000 ]    - [ -1.040273360000000,  0.000000000000000, -2.335062687500000 ]  - # 3 (S)    - [ -2.605144830000000,  0.000000000000000,  1.091843300000000 ]    - [  0.000000000000000, -2.620554050000000,  0.000000000000000 ]    - [  1.040273360000000,  0.000000000000000, -2.335062687500000 ]  - # 4 (S)    - [ -2.605144830000000,  0.000000000000000,  1.091843300000000 ]    - [  0.000000000000000, -2.620554050000000,  0.000000000000000 ]    - [  1.040273360000000,  0.000000000000000, -2.335062687500000 ]  - # 5 (S)    - [ -1.948345050000000,  0.000000000000000, -0.302683190000000 ]    - [  0.000000000000000, -2.937815480000000,  0.000000000000000 ]    - [ -0.056524220000000,  0.000000000000000, -2.286532127499999 ]  - # 6 (S)    - [ -1.948345050000000,  0.000000000000000,  0.302683190000000 ]    - [  0.000000000000000, -2.937815480000000,  0.000000000000000 ]    - [  0.056524220000000,  0.000000000000000, -2.286532127499999 ]  - # 7 (S)    - [ -1.948345050000000,  0.000000000000000,  0.302683190000000 ]    - [  0.000000000000000, -2.937815480000000,  0.000000000000000 ]    - [  0.056524220000000,  0.000000000000000, -2.286532127499999 ]  - # 8 (S)    - [ -1.948345050000000,  0.000000000000000, -0.302683190000000 ]    - [  0.000000000000000, -2.937815480000000,  0.000000000000000 ]    - [ -0.056524220000000,  0.000000000000000, -2.286532127499999 ]  - # 9 (Cu)    - [  0.497822400000000,  0.000000000000000, -0.037056330000000 ]    - [  0.000000000000000,  0.829958070000000,  0.000000000000000 ]    - [ -0.101629000000000,  0.000000000000000,  0.653763052500001 ]  - # 10 (Cu)    - [  0.497822400000000,  0.000000000000000,  0.037056330000000 ]    - [  0.000000000000000,  0.829958070000000,  0.000000000000000 ]    - [  0.101629000000000,  0.000000000000000,  0.653763052500001 ]  - # 11 (Cu)    - [  0.497822400000000,  0.000000000000000, -0.037056330000000 ]    - [  0.000000000000000,  0.829958070000000,  0.000000000000000 ]    - [ -0.101629000000000,  0.000000000000000,  0.653763052500001 ]  - # 12 (Cu)    - [  0.497822400000000,  0.000000000000000,  0.037056330000000 ]    - [  0.000000000000000,  0.829958070000000,  0.000000000000000 ]    - [  0.101629000000000,  0.000000000000000,  0.653763052500001 ]  - # 13 (Er)    - [  4.055667480000000,  0.000000000000000, -0.241789420000000 ]    - [  0.000000000000000,  4.728411460000000,  0.000000000000000 ]    - [ -0.383199300000000,  0.000000000000000,  3.967831762500000 ]  - # 14 (Er)    - [  4.055667480000000,  0.000000000000000, -0.241789420000000 ]    - [  0.000000000000000,  4.728411460000000,  0.000000000000000 ]    - [ -0.383199300000000,  0.000000000000000,  3.967831762500000 ]  - # 15 (Er)    - [  4.055667480000000,  0.000000000000000,  0.241789420000000 ]    - [  0.000000000000000,  4.728411460000000,  0.000000000000000 ]    - [  0.383199300000000,  0.000000000000000,  3.967831762500000 ]  - # 16 (Er)    - [  4.055667480000000,  0.000000000000000,  0.241789420000000 ]    - [  0.000000000000000,  4.728411460000000,  0.000000000000000 ]    - [  0.383199300000000,  0.000000000000000,  3.967831762500000 ]  dielectric_constant:    - [  7.583615050000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  9.680232419999998,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  8.871485989999998 ]  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:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 25, 26, 27, 28 ]  - atom:    2    pair_distance: 3.86483414    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: [ 29, 30, 31, 32, 33, 34 ]  - atom:    3    pair_distance: 7.72966828    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 35, 36, 37, 38 ]  - atom:    5    pair_distance: 6.13646976    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 39, 40, 41, 42 ]  - atom:    6    pair_distance: 7.25211721    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: [ 43, 44, 45, 46, 47, 48 ]  - atom:    7    pair_distance: 9.86934815    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 49, 50, 51, 52 ]  - atom:    9    pair_distance: 6.45148159    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: [ 53, 54, 55, 56, 57, 58 ]  - atom:   11    pair_distance: 8.45550120    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: [ 59, 60, 61, 62, 63, 64 ]  - atom:   13    pair_distance: 6.51626117    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: [ 65, 66, 67, 68, 69, 70 ]  - atom:   15    pair_distance: 8.50503060    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: [ 71, 72, 73, 74, 75, 76 ]  - atom:   17    pair_distance: 3.81307816    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: [ 77, 78, 79, 80, 81, 82 ]  - atom:   19    pair_distance: 6.66434175    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: [ 83, 84, 85, 86, 87, 88 ]  - atom:   21    pair_distance: 3.81307816    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: [ 89, 90, 91, 92, 93, 94 ]  - atom:   23    pair_distance: 6.66434175    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: [ 95, 96, 97, 98, 99, 100 ]  - atom:   25    pair_distance: 6.55469235    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 101, 102, 103, 104 ]  - atom:   26    pair_distance: 7.60926637    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: [ 105, 106, 107, 108, 109, 110 ]  - atom:   27    pair_distance: 10.13468122    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 111, 112, 113, 114 ]  - atom:   29    pair_distance: 8.93197671    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 115, 116, 117, 118 ]  - atom:   30    pair_distance: 9.73227367    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: [ 119, 120, 121, 122, 123, 124 ]  - atom:   31    pair_distance: 11.81219622    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 125, 126, 127, 128 ]  - atom:   33    pair_distance: 3.69684389    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 129, 130, 131, 132 ]  - atom:   34    pair_distance: 5.34823313    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:   35    pair_distance: 8.56822190    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 139, 140, 141, 142 ]  - atom:   37    pair_distance: 3.77473851    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 143, 144, 145, 146 ]  - atom:   38    pair_distance: 5.40236927    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - 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[  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 12755, 12756, 12757, 12758, 12759, 12760 ]  - atom:  109    pair_distance: 7.26199884    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: [ 12761, 12762, 12763, 12764, 12765, 12766 ]  - atom:  111    pair_distance: 9.08903257    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: [ 12767, 12768, 12769, 12770, 12771, 12772 ]  - atom:  113    pair_distance: 4.76012364    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: [ 12773, 12774, 12775, 12776, 12777, 12778 ]  - atom:  115    pair_distance: 7.24794198    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: [ 12779, 12780, 12781, 12782, 12783, 12784 ]  - atom:  117    pair_distance: 4.76012364    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: [ 12785, 12786, 12787, 12788, 12789, 12790 ]  - atom:  119    pair_distance: 7.24794198    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: [ 12791, 12792, 12793, 12794, 12795, 12796 ]  - atom:  121    pair_distance: 7.21291410    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 12797, 12798, 12799, 12800 ]  - atom:  122    pair_distance: 8.18309677    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: [ 12801, 12802, 12803, 12804, 12805, 12806 ]  - atom:  123    pair_distance: 10.57231770    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 12807, 12808, 12809, 12810 ]  - atom:  125    pair_distance: 7.26134556    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 12811, 12812, 12813, 12814 ]  - atom:  126    pair_distance: 8.22581803    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: [ 12815, 12816, 12817, 12818, 12819, 12820 ]  - atom:  127    pair_distance: 10.60541895    displacements:    - [  0.0064673809691302,  0.0076271215671531,  0.0000000000000000 ]    - [ -0.0064673809691302, -0.0076271215671531,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 12821, 12822, 12823, 12824 ]displacement_pair_info:  number_of_singles: 24  number_of_pairs: 12800  duplicated_supercell_ids: # 0 means perfect supercell  - [ 4059, 1051 ]  - [ 4827, 1052 ]  - [ 4060, 1819 ]  - [ 4828, 1820 ]  - [ 5595, 2499 ]  - [ 6011, 2500 ]  - [ 5596, 2915 ]  - [ 6012, 2916 ]  - [ 7259, 1243 ]  - [ 8027, 1244 ]  - [ 7260, 2011 ]  - [ 8028, 2012 ]  - [ 8795, 2603 ]  - [ 9211, 2604 ]  - [ 8796, 3019 ]  - [ 9212, 3020 ]  - [ 10459, 1435 ]  - [ 11227, 1436 ]  - [ 10460, 2203 ]  - [ 11228, 2204 ]  - [ 11995, 2707 ]  - [ 12411, 2708 ]  - [ 11996, 3123 ]  - [ 12412, 3124 ]  - [ 7451, 4443 ]  - [ 8219, 4444 ]  - [ 7452, 5211 ]  - [ 8220, 5212 ]  - [ 8899, 5803 ]  - [ 9315, 5804 ]  - [ 8900, 6219 ]  - [ 9316, 6220 ]  - [ 10651, 4635 ]  - [ 11419, 4636 ]  - [ 10652, 5403 ]  - [ 11420, 5404 ]  - [ 12099, 5907 ]  - [ 12515, 5908 ]  - [ 12100, 6323 ]  - [ 12516, 6324 ]  - [ 10843, 7835 ]  - [ 11611, 7836 ]  - [ 10844, 8603 ]  - [ 11612, 8604 ]  - [ 12203, 9107 ]  - [ 12619, 9108 ]  - [ 12204, 9523 ]  - [ 12620, 9524 ]  - [ 1628, 0 ]  - [ 860, 0 ]  - [ 1627, 0 ]  - [ 859, 0 ]  - [ 2812, 0 ]  - [ 2396, 0 ]  - [ 2811, 0 ]  - [ 2395, 0 ]  - [ 5020, 0 ]  - [ 4252, 0 ]  - [ 5019, 0 ]  - [ 4251, 0 ]  - [ 6116, 0 ]  - [ 5700, 0 ]  - [ 6115, 0 ]  - [ 5699, 0 ]  - [ 8412, 0 ]  - [ 7644, 0 ]  - [ 8411, 0 ]  - [ 7643, 0 ]  - [ 9420, 0 ]  - [ 9004, 0 ]  - [ 9419, 0 ]  - [ 9003, 0 ]  - [ 11804, 0 ]  - [ 11036, 0 ]  - [ 11803, 0 ]  - [ 11035, 0 ]  - [ 12724, 0 ]  - [ 12308, 0 ]  - [ 12723, 0 ]  - [ 12307, 0 ]