# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97a27785-c157-47aa-9ebd-429e01c4ed8a/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

[Ab-initio phonon calculation for Cd(BO2)2 / Pna2_1 (33) / materials id 780395](https://mdr.nims.go.jp/datasets/6633bda7-dc28-4fa2-9a66-5894290a9077)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.213987030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.384911830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.239577499999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.973226010000000,  0.839512540000000,  0.234787120000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.926151240000000,  0.439107390000000,  0.006683600000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.750648770000000,  0.880555860000000,  0.779276360000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.749351230000000,  0.380555860000000,  0.279276360000000 ]    mass: 112.411000  - symbol: Cd # 5    coordinates: [  0.573848760000000,  0.939107390000000,  0.506683600000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.526773990000000,  0.339512540000000,  0.734787120000000 ]    mass: 112.411000  - symbol: Cd # 7    coordinates: [  0.473226010000000,  0.660487460000000,  0.234787120000000 ]    mass: 112.411000  - symbol: Cd # 8    coordinates: [  0.426151240000000,  0.060892610000000,  0.006683600000000 ]    mass: 112.411000  - symbol: Cd # 9    coordinates: [  0.250648770000000,  0.619444140000000,  0.779276360000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.249351230000000,  0.119444140000000,  0.279276360000000 ]    mass: 112.411000  - symbol: Cd # 11    coordinates: [  0.073848760000000,  0.560892610000000,  0.506683600000000 ]    mass: 112.411000  - symbol: Cd # 12    coordinates: [  0.026773990000000,  0.160487460000000,  0.734787120000000 ]    mass: 112.411000  - symbol: B  # 13    coordinates: [  0.973950360000000,  0.628193890000000,  0.755656720000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.955003270000000,  0.971973310000000,  0.978255450000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.869096910000000,  0.261392000000000,  0.537278520000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.829023300000000,  0.915741120000000,  0.439908660000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.787022970000000,  0.391225830000000,  0.739515430000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.757854650000000,  0.591275720000000,  0.547067780000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.742145350000000,  0.091275720000000,  0.047067780000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.712977030000000,  0.891225830000000,  0.239515430000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.670976700000000,  0.415741120000000,  0.939908660000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.630903090000000,  0.761392000000000,  0.037278520000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.544996730000000,  0.471973310000000,  0.478255450000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.526049640000000,  0.128193890000000,  0.255656720000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.473950360000000,  0.871806110000000,  0.755656720000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.455003270000000,  0.528026690000000,  0.978255450000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.369096910000000,  0.238608000000000,  0.537278520000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.329023300000000,  0.584258880000000,  0.439908660000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.287022970000000,  0.108774170000000,  0.739515430000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.257854650000000,  0.908724280000000,  0.547067780000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.242145350000000,  0.408724280000000,  0.047067780000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.212977030000000,  0.608774170000000,  0.239515430000000 ]    mass: 10.811000  - symbol: B  # 33    coordinates: [  0.170976700000000,  0.084258880000000,  0.939908660000000 ]    mass: 10.811000  - symbol: B  # 34    coordinates: [  0.130903090000000,  0.738608000000000,  0.037278520000000 ]    mass: 10.811000  - symbol: B  # 35    coordinates: [  0.044996730000000,  0.028026690000000,  0.478255450000000 ]    mass: 10.811000  - symbol: B  # 36    coordinates: [  0.026049640000000,  0.371806110000000,  0.255656720000000 ]    mass: 10.811000  - symbol: O  # 37    coordinates: [  0.004457940000000,  0.209927740000000,  0.531616110000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.964064800000000,  0.872784790000000,  0.449726770000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.947354350000000,  0.834489900000000,  0.760164710000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.925624810000000,  0.462589580000000,  0.206857060000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.892929100000000,  0.481019060000000,  0.807560830000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.867636210000000,  0.484265920000000,  0.513005080000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.836720410000000,  0.011324050000000,  0.963837340000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.831070250000000,  0.218450180000000,  0.662469690000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.810159340000000,  0.141268800000000,  0.444278060000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.797614810000000,  0.812457700000000,  0.326685380000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.774822640000000,  0.050867390000000,  0.170786450000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.764362730000000,  0.818931330000000,  0.536695840000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.735637270000000,  0.318931330000000,  0.036695840000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.725177360000000,  0.550867390000000,  0.670786450000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.702385190000000,  0.312457700000000,  0.826685380000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.689840660000000,  0.641268800000000,  0.944278060000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.668929750000000,  0.718450180000000,  0.162469690000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.663279590000000,  0.511324050000000,  0.463837340000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.632363790000000,  0.984265920000000,  0.013005080000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.607070900000000,  0.981019060000000,  0.307560830000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.574375190000000,  0.962589580000000,  0.706857060000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.552645650000000,  0.334489900000000,  0.260164710000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.535935200000000,  0.372784790000000,  0.949726770000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.495542060000000,  0.709927740000000,  0.031616110000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.504457940000000,  0.290072260000000,  0.531616110000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.464064800000000,  0.627215210000000,  0.449726770000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.447354350000000,  0.665510100000000,  0.760164710000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.425624810000000,  0.037410420000000,  0.206857060000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.392929100000000,  0.018980940000000,  0.807560830000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.367636210000000,  0.015734080000000,  0.513005080000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.336720410000000,  0.488675950000000,  0.963837340000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.331070250000000,  0.281549820000000,  0.662469690000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.310159340000000,  0.358731200000000,  0.444278060000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.297614810000000,  0.687542300000000,  0.326685380000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.274822640000000,  0.449132610000000,  0.170786450000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.264362730000000,  0.681068670000000,  0.536695840000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.235637270000000,  0.181068670000000,  0.036695840000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.225177360000000,  0.949132610000000,  0.670786450000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.202385190000000,  0.187542300000000,  0.826685380000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.189840660000000,  0.858731200000000,  0.944278060000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.168929750000000,  0.781549820000000,  0.162469690000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.163279590000000,  0.988675950000000,  0.463837340000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.132363790000000,  0.515734080000000,  0.013005080000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.107070900000000,  0.518980940000000,  0.307560830000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.074375190000000,  0.537410420000000,  0.706857060000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.052645650000000,  0.165510100000000,  0.260164710000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.035935200000000,  0.127215210000000,  0.949726770000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.995542060000000,  0.790072260000000,  0.031616110000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.089174349615776,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.156619234004364,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.088971315870192 ] # c*unit_cell:  lattice:  - [    11.213987030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.384911830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.239577499999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.973226010000000,  0.839512540000000,  0.234787120000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.926151240000000,  0.439107390000000,  0.006683600000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.750648770000000,  0.880555860000000,  0.779276360000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.749351230000000,  0.380555860000000,  0.279276360000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.573848760000000,  0.939107390000000,  0.506683600000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.526773990000000,  0.339512540000000,  0.734787120000000 ]    mass: 112.411000    reduced_to: 6  - symbol: Cd # 7    coordinates: [  0.473226010000000,  0.660487460000000,  0.234787120000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.426151240000000,  0.060892610000000,  0.006683600000000 ]    mass: 112.411000    reduced_to: 8  - symbol: Cd # 9    coordinates: [  0.250648770000000,  0.619444140000000,  0.779276360000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.249351230000000,  0.119444140000000,  0.279276360000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.073848760000000,  0.560892610000000,  0.506683600000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.026773990000000,  0.160487460000000,  0.734787120000000 ]    mass: 112.411000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.973950360000000,  0.628193890000000,  0.755656720000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.955003270000000,  0.971973310000000,  0.978255450000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.869096910000000,  0.261392000000000,  0.537278520000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.829023300000000,  0.915741120000000,  0.439908660000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.787022970000000,  0.391225830000000,  0.739515430000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.757854650000000,  0.591275720000000,  0.547067780000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.742145350000000,  0.091275720000000,  0.047067780000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.712977030000000,  0.891225830000000,  0.239515430000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.670976700000000,  0.415741120000000,  0.939908660000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.630903090000000,  0.761392000000000,  0.037278520000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.544996730000000,  0.471973310000000,  0.478255450000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.526049640000000,  0.128193890000000,  0.255656720000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.473950360000000,  0.871806110000000,  0.755656720000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.455003270000000,  0.528026690000000,  0.978255450000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.369096910000000,  0.238608000000000,  0.537278520000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.329023300000000,  0.584258880000000,  0.439908660000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.287022970000000,  0.108774170000000,  0.739515430000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.257854650000000,  0.908724280000000,  0.547067780000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.242145350000000,  0.408724280000000,  0.047067780000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.212977030000000,  0.608774170000000,  0.239515430000000 ]    mass: 10.811000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.170976700000000,  0.084258880000000,  0.939908660000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.130903090000000,  0.738608000000000,  0.037278520000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.044996730000000,  0.028026690000000,  0.478255450000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.026049640000000,  0.371806110000000,  0.255656720000000 ]    mass: 10.811000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.004457940000000,  0.209927740000000,  0.531616110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.964064800000000,  0.872784790000000,  0.449726770000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.947354350000000,  0.834489900000000,  0.760164710000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.925624810000000,  0.462589580000000,  0.206857060000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.892929100000000,  0.481019060000000,  0.807560830000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.867636210000000,  0.484265920000000,  0.513005080000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.836720410000000,  0.011324050000000,  0.963837340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.831070250000000,  0.218450180000000,  0.662469690000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.810159340000000,  0.141268800000000,  0.444278060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.797614810000000,  0.812457700000000,  0.326685380000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.774822640000000,  0.050867390000000,  0.170786450000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.764362730000000,  0.818931330000000,  0.536695840000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.735637270000000,  0.318931330000000,  0.036695840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.725177360000000,  0.550867390000000,  0.670786450000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.702385190000000,  0.312457700000000,  0.826685380000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.689840660000000,  0.641268800000000,  0.944278060000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.668929750000000,  0.718450180000000,  0.162469690000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.663279590000000,  0.511324050000000,  0.463837340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.632363790000000,  0.984265920000000,  0.013005080000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.607070900000000,  0.981019060000000,  0.307560830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.574375190000000,  0.962589580000000,  0.706857060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.552645650000000,  0.334489900000000,  0.260164710000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.535935200000000,  0.372784790000000,  0.949726770000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.495542060000000,  0.709927740000000,  0.031616110000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.504457940000000,  0.290072260000000,  0.531616110000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.464064800000000,  0.627215210000000,  0.449726770000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.447354350000000,  0.665510100000000,  0.760164710000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.425624810000000,  0.037410420000000,  0.206857060000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.392929100000000,  0.018980940000000,  0.807560830000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.367636210000000,  0.015734080000000,  0.513005080000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.336720410000000,  0.488675950000000,  0.963837340000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.331070250000000,  0.281549820000000,  0.662469690000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.310159340000000,  0.358731200000000,  0.444278060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.297614810000000,  0.687542300000000,  0.326685380000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.274822640000000,  0.449132610000000,  0.170786450000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.264362730000000,  0.681068670000000,  0.536695840000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.235637270000000,  0.181068670000000,  0.036695840000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.225177360000000,  0.949132610000000,  0.670786450000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.202385190000000,  0.187542300000000,  0.826685380000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.189840660000000,  0.858731200000000,  0.944278060000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.168929750000000,  0.781549820000000,  0.162469690000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.163279590000000,  0.988675950000000,  0.463837340000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.132363790000000,  0.515734080000000,  0.013005080000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.107070900000000,  0.518980940000000,  0.307560830000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.074375190000000,  0.537410420000000,  0.706857060000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.052645650000000,  0.165510100000000,  0.260164710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.035935200000000,  0.127215210000000,  0.949726770000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.995542060000000,  0.790072260000000,  0.031616110000000 ]    mass: 15.999400    reduced_to: 84supercell:  lattice:  - [    11.213987030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.384911830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.239577499999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.973226010000000,  0.839512540000000,  0.234787120000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.926151240000000,  0.439107390000000,  0.006683600000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.750648770000000,  0.880555860000000,  0.779276360000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.749351230000000,  0.380555860000000,  0.279276360000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.573848760000000,  0.939107390000000,  0.506683600000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.526773990000000,  0.339512540000000,  0.734787120000000 ]    mass: 112.411000    reduced_to: 6  - symbol: Cd # 7    coordinates: [  0.473226010000000,  0.660487460000000,  0.234787120000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.426151240000000,  0.060892610000000,  0.006683600000000 ]    mass: 112.411000    reduced_to: 8  - symbol: Cd # 9    coordinates: [  0.250648770000000,  0.619444140000000,  0.779276360000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.249351230000000,  0.119444140000000,  0.279276360000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.073848760000000,  0.560892610000000,  0.506683600000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.026773990000000,  0.160487460000000,  0.734787120000000 ]    mass: 112.411000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.973950360000000,  0.628193890000000,  0.755656720000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.955003270000000,  0.971973310000000,  0.978255450000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.869096910000000,  0.261392000000000,  0.537278520000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.829023300000000,  0.915741120000000,  0.439908660000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.787022970000000,  0.391225830000000,  0.739515430000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.757854650000000,  0.591275720000000,  0.547067780000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.742145350000000,  0.091275720000000,  0.047067780000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.712977030000000,  0.891225830000000,  0.239515430000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.670976700000000,  0.415741120000000,  0.939908660000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.630903090000000,  0.761392000000000,  0.037278520000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.544996730000000,  0.471973310000000,  0.478255450000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.526049640000000,  0.128193890000000,  0.255656720000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.473950360000000,  0.871806110000000,  0.755656720000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.455003270000000,  0.528026690000000,  0.978255450000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.369096910000000,  0.238608000000000,  0.537278520000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.329023300000000,  0.584258880000000,  0.439908660000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.287022970000000,  0.108774170000000,  0.739515430000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.257854650000000,  0.908724280000000,  0.547067780000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.242145350000000,  0.408724280000000,  0.047067780000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.212977030000000,  0.608774170000000,  0.239515430000000 ]    mass: 10.811000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.170976700000000,  0.084258880000000,  0.939908660000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.130903090000000,  0.738608000000000,  0.037278520000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.044996730000000,  0.028026690000000,  0.478255450000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.026049640000000,  0.371806110000000,  0.255656720000000 ]    mass: 10.811000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.004457940000000,  0.209927740000000,  0.531616110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.964064800000000,  0.872784790000000,  0.449726770000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.947354350000000,  0.834489900000000,  0.760164710000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.925624810000000,  0.462589580000000,  0.206857060000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.892929100000000,  0.481019060000000,  0.807560830000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.867636210000000,  0.484265920000000,  0.513005080000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.836720410000000,  0.011324050000000,  0.963837340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.831070250000000,  0.218450180000000,  0.662469690000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.810159340000000,  0.141268800000000,  0.444278060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.797614810000000,  0.812457700000000,  0.326685380000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.774822640000000,  0.050867390000000,  0.170786450000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.764362730000000,  0.818931330000000,  0.536695840000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.735637270000000,  0.318931330000000,  0.036695840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.725177360000000,  0.550867390000000,  0.670786450000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.702385190000000,  0.312457700000000,  0.826685380000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.689840660000000,  0.641268800000000,  0.944278060000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.668929750000000,  0.718450180000000,  0.162469690000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.663279590000000,  0.511324050000000,  0.463837340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.632363790000000,  0.984265920000000,  0.013005080000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.607070900000000,  0.981019060000000,  0.307560830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.574375190000000,  0.962589580000000,  0.706857060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.552645650000000,  0.334489900000000,  0.260164710000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.535935200000000,  0.372784790000000,  0.949726770000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.495542060000000,  0.709927740000000,  0.031616110000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.504457940000000,  0.290072260000000,  0.531616110000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.464064800000000,  0.627215210000000,  0.449726770000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.447354350000000,  0.665510100000000,  0.760164710000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.425624810000000,  0.037410420000000,  0.206857060000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.392929100000000,  0.018980940000000,  0.807560830000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.367636210000000,  0.015734080000000,  0.513005080000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.336720410000000,  0.488675950000000,  0.963837340000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.331070250000000,  0.281549820000000,  0.662469690000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.310159340000000,  0.358731200000000,  0.444278060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.297614810000000,  0.687542300000000,  0.326685380000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.274822640000000,  0.449132610000000,  0.170786450000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.264362730000000,  0.681068670000000,  0.536695840000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.235637270000000,  0.181068670000000,  0.036695840000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.225177360000000,  0.949132610000000,  0.670786450000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.202385190000000,  0.187542300000000,  0.826685380000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.189840660000000,  0.858731200000000,  0.944278060000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.168929750000000,  0.781549820000000,  0.162469690000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.163279590000000,  0.988675950000000,  0.463837340000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.132363790000000,  0.515734080000000,  0.013005080000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.107070900000000,  0.518980940000000,  0.307560830000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.074375190000000,  0.537410420000000,  0.706857060000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.052645650000000,  0.165510100000000,  0.260164710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.035935200000000,  0.127215210000000,  0.949726770000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.995542060000000,  0.790072260000000,  0.031616110000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0987079000000000, -0.0071400400000000,  0.0438538100000000 ]  - [  -0.0052573000000000, -0.0003722600000000,  0.0020069400000000 ]  - [  -0.0002236800000000, -0.0002800800000000,  0.0006147900000000 ]  - [   0.0018228500000000,  0.0010796200000000, -0.0008868500000000 ]  - [   0.0037465800000000, -0.0004787300000000, -0.0019703300000000 ]  - [   0.0015417800000000, -0.0004513300000000,  0.0003725100000000 ]  - [   0.0069179600000000,  0.0006123000000000,  0.0000519800000000 ]  - [   0.0037254300000000, -0.0000434200000000, -0.0004381200000000 ]  - [   0.0009326900000000, -0.0001290000000000, -0.0006514300000000 ]  - [   0.0092199800000000,  0.0051584000000000,  0.0035783300000000 ]  - [  -0.0029114300000000, -0.0000241700000000,  0.0050008900000000 ]  - [  -0.0017374900000000,  0.0003642900000000,  0.0000360500000000 ]  - [  -0.0020743700000000,  0.0008695900000000,  0.0002195600000000 ]  - [  -0.0072614900000000,  0.0020743800000000, -0.0004141000000000 ]  - [  -0.0043831400000000, -0.0005059700000000, -0.0028281700000000 ]  - [  -0.0050905600000000, -0.0072637600000000, -0.0246673300000000 ]  - [  -0.0012356200000000, -0.0000129900000000, -0.0000045600000000 ]  - [  -0.0003561100000000,  0.0031606100000000, -0.0030784200000000 ]  - 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