# Fileset

[phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/bb12d387-5522-4479-a8b2-5eb7b41de5e4/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 BaBr2 / Pnma (62) / materials id 27456](https://mdr.nims.go.jp/datasets/ce0a4d34-a40f-414d-9bf1-1ff03e160203)

## Fulltext

phonopy:  version: "2.44.0"  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:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.190958459999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.923805220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.884719340000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.028179013477400,  0.750000000000000,  0.330484666724123 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.971820986522600,  0.250000000000000,  0.669515333275877 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.528179013477400,  0.750000000000000,  0.169515333275877 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.471820986522600,  0.250000000000000,  0.830484666724123 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.357029320935764,  0.250000000000000,  0.429853188015624 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.642970679064236,  0.750000000000000,  0.570146811984376 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.857029320935764,  0.250000000000000,  0.070146811984376 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.142970679064236,  0.750000000000000,  0.929853188015624 ]    mass: 79.904000  - symbol: Ba # 9    coordinates: [  0.247429586282538,  0.750000000000000,  0.618007551352269 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.752570413717462,  0.250000000000000,  0.381992448647731 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.747429586282538,  0.750000000000000,  0.881992448647731 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.252570413717462,  0.250000000000000,  0.118007551352269 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.122085834628931,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.203094955084352,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.101166251221049 ] # c*unit_cell:  lattice:  - [     8.190958459999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.923805220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.884719340000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.028179013477400,  0.750000000000000,  0.330484666724123 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.971820986522600,  0.250000000000000,  0.669515333275877 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.528179013477400,  0.750000000000000,  0.169515333275877 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.471820986522600,  0.250000000000000,  0.830484666724123 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.357029320935764,  0.250000000000000,  0.429853188015624 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.642970679064236,  0.750000000000000,  0.570146811984376 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.857029320935764,  0.250000000000000,  0.070146811984376 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.142970679064236,  0.750000000000000,  0.929853188015624 ]    mass: 79.904000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.247429586282538,  0.750000000000000,  0.618007551352269 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.752570413717462,  0.250000000000000,  0.381992448647731 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.747429586282538,  0.750000000000000,  0.881992448647731 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.252570413717462,  0.250000000000000,  0.118007551352269 ]    mass: 137.327000    reduced_to: 12supercell:  lattice:  - [    16.381916919999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.771415660000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.769438680000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.014089506738700,  0.250000000000000,  0.165242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.514089506738700,  0.250000000000000,  0.165242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.014089506738700,  0.583333333333333,  0.165242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.514089506738700,  0.583333333333333,  0.165242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.014089506738700,  0.916666666666667,  0.165242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 6    coordinates: [  0.514089506738700,  0.916666666666667,  0.165242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 7    coordinates: [  0.014089506738700,  0.250000000000000,  0.665242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.514089506738700,  0.250000000000000,  0.665242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 9    coordinates: [  0.014089506738700,  0.583333333333333,  0.665242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 10    coordinates: [  0.514089506738700,  0.583333333333333,  0.665242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 11    coordinates: [  0.014089506738700,  0.916666666666667,  0.665242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 12    coordinates: [  0.514089506738700,  0.916666666666667,  0.665242333362062 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 13    coordinates: [  0.485910493261300,  0.083333333333333,  0.334757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.985910493261300,  0.083333333333333,  0.334757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.485910493261300,  0.416666666666667,  0.334757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.985910493261300,  0.416666666666667,  0.334757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.485910493261300,  0.750000000000000,  0.334757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 18    coordinates: [  0.985910493261300,  0.750000000000000,  0.334757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 19    coordinates: [  0.485910493261300,  0.083333333333333,  0.834757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 20    coordinates: [  0.985910493261300,  0.083333333333333,  0.834757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 21    coordinates: [  0.485910493261300,  0.416666666666667,  0.834757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 22    coordinates: [  0.985910493261300,  0.416666666666667,  0.834757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 23    coordinates: [  0.485910493261300,  0.750000000000000,  0.834757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 24    coordinates: [  0.985910493261300,  0.750000000000000,  0.834757666637938 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 25    coordinates: [  0.264089506738700,  0.250000000000000,  0.084757666637939 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.764089506738700,  0.250000000000000,  0.084757666637939 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.264089506738700,  0.583333333333333,  0.084757666637939 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.764089506738700,  0.583333333333333,  0.084757666637939 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.264089506738700,  0.916666666666667,  0.084757666637939 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.764089506738700,  0.916666666666667,  0.084757666637939 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.264089506738700,  0.250000000000000,  0.584757666637938 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 32    coordinates: [  0.764089506738700,  0.250000000000000,  0.584757666637938 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 33    coordinates: [  0.264089506738700,  0.583333333333333,  0.584757666637938 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 34    coordinates: [  0.764089506738700,  0.583333333333333,  0.584757666637938 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 35    coordinates: [  0.264089506738700,  0.916666666666667,  0.584757666637938 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 36    coordinates: [  0.764089506738700,  0.916666666666667,  0.584757666637938 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 37    coordinates: [  0.235910493261300,  0.083333333333333,  0.415242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.735910493261300,  0.083333333333333,  0.415242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.235910493261300,  0.416666666666667,  0.415242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.735910493261300,  0.416666666666667,  0.415242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.235910493261300,  0.750000000000000,  0.415242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.735910493261300,  0.750000000000000,  0.415242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.235910493261300,  0.083333333333333,  0.915242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 44    coordinates: [  0.735910493261300,  0.083333333333333,  0.915242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 45    coordinates: [  0.235910493261300,  0.416666666666667,  0.915242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 46    coordinates: [  0.735910493261300,  0.416666666666667,  0.915242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 47    coordinates: [  0.235910493261300,  0.750000000000000,  0.915242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 48    coordinates: [  0.735910493261300,  0.750000000000000,  0.915242333362062 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.178514660467882,  0.083333333333333,  0.214926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.678514660467882,  0.083333333333333,  0.214926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.178514660467882,  0.416666666666667,  0.214926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.678514660467882,  0.416666666666667,  0.214926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.178514660467882,  0.750000000000000,  0.214926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.678514660467882,  0.750000000000000,  0.214926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.178514660467882,  0.083333333333333,  0.714926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.678514660467882,  0.083333333333333,  0.714926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.178514660467882,  0.416666666666667,  0.714926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.678514660467882,  0.416666666666667,  0.714926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.178514660467882,  0.750000000000000,  0.714926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.678514660467882,  0.750000000000000,  0.714926594007812 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.321485339532118,  0.250000000000000,  0.285073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.821485339532118,  0.250000000000000,  0.285073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.321485339532118,  0.583333333333333,  0.285073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.821485339532118,  0.583333333333333,  0.285073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.321485339532118,  0.916666666666667,  0.285073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.821485339532118,  0.916666666666667,  0.285073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.321485339532118,  0.250000000000000,  0.785073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 68    coordinates: [  0.821485339532118,  0.250000000000000,  0.785073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 69    coordinates: [  0.321485339532118,  0.583333333333333,  0.785073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 70    coordinates: [  0.821485339532118,  0.583333333333333,  0.785073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 71    coordinates: [  0.321485339532118,  0.916666666666667,  0.785073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 72    coordinates: [  0.821485339532118,  0.916666666666667,  0.785073405992188 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 73    coordinates: [  0.428514660467882,  0.083333333333333,  0.035073405992188 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.928514660467882,  0.083333333333333,  0.035073405992188 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.428514660467882,  0.416666666666667,  0.035073405992188 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.928514660467882,  0.416666666666667,  0.035073405992188 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.428514660467882,  0.750000000000000,  0.035073405992188 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.928514660467882,  0.750000000000000,  0.035073405992188 ]    mass: 79.904000    reduced_to: 73  - 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symbol: Br # 95    coordinates: [  0.071485339532118,  0.916666666666667,  0.964926594007812 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 96    coordinates: [  0.571485339532118,  0.916666666666667,  0.964926594007812 ]    mass: 79.904000    reduced_to: 85  - symbol: Ba # 97    coordinates: [  0.123714793141269,  0.250000000000000,  0.309003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 98    coordinates: [  0.623714793141269,  0.250000000000000,  0.309003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 99    coordinates: [  0.123714793141269,  0.583333333333333,  0.309003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 100    coordinates: [  0.623714793141269,  0.583333333333333,  0.309003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 101    coordinates: [  0.123714793141269,  0.916666666666667,  0.309003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 102    coordinates: [  0.623714793141269,  0.916666666666667,  0.309003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 103    coordinates: [  0.123714793141269,  0.250000000000000,  0.809003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 104    coordinates: [  0.623714793141269,  0.250000000000000,  0.809003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 105    coordinates: [  0.123714793141269,  0.583333333333333,  0.809003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 106    coordinates: [  0.623714793141269,  0.583333333333333,  0.809003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 107    coordinates: [  0.123714793141269,  0.916666666666667,  0.809003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 108    coordinates: [  0.623714793141269,  0.916666666666667,  0.809003775676135 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 109    coordinates: [  0.376285206858731,  0.083333333333333,  0.190996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 110    coordinates: [  0.876285206858731,  0.083333333333333,  0.190996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 111    coordinates: [  0.376285206858731,  0.416666666666667,  0.190996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 112    coordinates: [  0.876285206858731,  0.416666666666667,  0.190996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 113    coordinates: [  0.376285206858731,  0.750000000000000,  0.190996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 114    coordinates: [  0.876285206858731,  0.750000000000000,  0.190996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 115    coordinates: [  0.376285206858731,  0.083333333333333,  0.690996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 116    coordinates: [  0.876285206858731,  0.083333333333333,  0.690996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 117    coordinates: [  0.376285206858731,  0.416666666666667,  0.690996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 118    coordinates: [  0.876285206858731,  0.416666666666667,  0.690996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 119    coordinates: [  0.376285206858731,  0.750000000000000,  0.690996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 120    coordinates: [  0.876285206858731,  0.750000000000000,  0.690996224323866 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 121    coordinates: [  0.373714793141269,  0.250000000000000,  0.440996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 122    coordinates: [  0.873714793141269,  0.250000000000000,  0.440996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 123    coordinates: [  0.373714793141269,  0.583333333333333,  0.440996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 124    coordinates: [  0.873714793141269,  0.583333333333333,  0.440996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 125    coordinates: [  0.373714793141269,  0.916666666666667,  0.440996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 126    coordinates: [  0.873714793141269,  0.916666666666667,  0.440996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 127    coordinates: [  0.373714793141269,  0.250000000000000,  0.940996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 128    coordinates: [  0.873714793141269,  0.250000000000000,  0.940996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 129    coordinates: [  0.373714793141269,  0.583333333333333,  0.940996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 130    coordinates: [  0.873714793141269,  0.583333333333333,  0.940996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 131    coordinates: [  0.373714793141269,  0.916666666666667,  0.940996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 132    coordinates: [  0.873714793141269,  0.916666666666667,  0.940996224323865 ]    mass: 137.327000    reduced_to: 121  - symbol: Ba # 133    coordinates: [  0.126285206858731,  0.083333333333333,  0.059003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 134    coordinates: [  0.626285206858731,  0.083333333333333,  0.059003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 135    coordinates: [  0.126285206858731,  0.416666666666667,  0.059003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 136    coordinates: [  0.626285206858731,  0.416666666666667,  0.059003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 137    coordinates: [  0.126285206858731,  0.750000000000000,  0.059003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 138    coordinates: [  0.626285206858731,  0.750000000000000,  0.059003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 139    coordinates: [  0.126285206858731,  0.083333333333333,  0.559003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 140    coordinates: [  0.626285206858731,  0.083333333333333,  0.559003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 141    coordinates: [  0.126285206858731,  0.416666666666667,  0.559003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 142    coordinates: [  0.626285206858731,  0.416666666666667,  0.559003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 143    coordinates: [  0.126285206858731,  0.750000000000000,  0.559003775676134 ]    mass: 137.327000    reduced_to: 133  - symbol: Ba # 144    coordinates: [  0.626285206858731,  0.750000000000000,  0.559003775676134 ]    mass: 137.327000    reduced_to: 133nac:  born_effective_charge:  - # 1 (Br)    - [ -1.375112770000000,  0.000000000000000,  0.046658270000000 ]    - [  0.000000000000000, -1.468443453333333,  0.000000000000000 ]    - [  0.089483930000000,  0.000000000000000, -1.257349503333333 ]  - # 2 (Br)    - [ -1.375112770000000,  0.000000000000000,  0.046658270000000 ]    - [  0.000000000000000, -1.468443453333333,  0.000000000000000 ]    - [  0.089483930000000,  0.000000000000000, -1.257349503333333 ]  - # 3 (Br)    - [ -1.375112770000000,  0.000000000000000, -0.046658270000000 ]    - [  0.000000000000000, -1.468443453333333,  0.000000000000000 ]    - [ -0.089483930000000,  0.000000000000000, -1.257349503333333 ]  - # 4 (Br)    - [ -1.375112770000000,  0.000000000000000, -0.046658270000000 ]    - [  0.000000000000000, -1.468443453333333,  0.000000000000000 ]    - [ -0.089483930000000,  0.000000000000000, -1.257349503333333 ]  - # 5 (Br)    - [ -1.251652010000000,  0.000000000000000,  0.103403030000000 ]    - [  0.000000000000000, -1.212668153333333,  0.000000000000000 ]    - [  0.119900290000000,  0.000000000000000, -1.489393973333333 ]  - # 6 (Br)    - [ -1.251652010000000,  0.000000000000000,  0.103403030000000 ]    - [  0.000000000000000, -1.212668153333333,  0.000000000000000 ]    - [  0.119900290000000,  0.000000000000000, -1.489393973333333 ]  - # 7 (Br)    - [ -1.251652010000000,  0.000000000000000, -0.103403030000000 ]    - [  0.000000000000000, -1.212668153333333,  0.000000000000000 ]    - [ -0.119900290000000,  0.000000000000000, -1.489393973333333 ]  - # 8 (Br)    - [ -1.251652010000000,  0.000000000000000, -0.103403030000000 ]    - [  0.000000000000000, -1.212668153333333,  0.000000000000000 ]    - [ -0.119900290000000,  0.000000000000000, -1.489393973333333 ]  - # 9 (Ba)    - [  2.626764780000000,  0.000000000000000, -0.078103680000000 ]    - [  0.000000000000000,  2.681111606666667,  0.000000000000000 ]    - [ -0.112297640000000,  0.000000000000000,  2.746743476666667 ]  - # 10 (Ba)    - [  2.626764780000000,  0.000000000000000, -0.078103680000000 ]    - [  0.000000000000000,  2.681111606666667,  0.000000000000000 ]    - [ -0.112297640000000,  0.000000000000000,  2.746743476666667 ]  - # 11 (Ba)    - [  2.626764780000000,  0.000000000000000,  0.078103680000000 ]    - [  0.000000000000000,  2.681111606666667,  0.000000000000000 ]    - [  0.112297640000000,  0.000000000000000,  2.746743476666667 ]  - # 12 (Ba)    - [  2.626764780000000,  0.000000000000000,  0.078103680000000 ]    - [  0.000000000000000,  2.681111606666667,  0.000000000000000 ]    - [  0.112297640000000,  0.000000000000000,  2.746743476666667 ]  dielectric_constant:    - [  3.815414750000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.827592459999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.858338650000000 ]  unit_conversion_factor: 14.399652dataset:  displacements:  - # 1    - [   -0.0073051726305692,   -0.0065225304117959,   -0.0020226343873228 ]    - [    0.0028069868026086,    0.0095685855666232,   -0.0007503301567913 ]    - [    0.0094114079886769,    0.0031829789948273,    0.0011375607188876 ]    - [    0.0005031510548865,   -0.0098889303854901,    0.0013985331053993 ]    - [   -0.0061992637684029,   -0.0042428628557870,   -0.0066005487284582 ]    - [   -0.0096923740714195,    0.0018536993417101,    0.0016191613910351 ]    - [    0.0092413462343338,   -0.0027688307807580,   -0.0026326974540748 ]    - [    0.0019311488499549,   -0.0084692993486544,   -0.0049539512171801 ]    - [    0.0080057826692845,   -0.0053554647529958,    0.0026882040717929 ]    - [   -0.0059050687949742,   -0.0047243546481039,    0.0065429836990139 ]    - [   -0.0028516091332053,   -0.0054181349902652,    0.0079064618242729 ]    - [    0.0088249569776655,    0.0000743217479558,   -0.0047026174222590 ]    - [    0.0036215419993264,   -0.0080493635324411,    0.0047002319378647 ]    - [    0.0060757486076797,    0.0009402981895985,    0.0078867685506116 ]    - [   -0.0041838067988971,   -0.0052653431644149,   -0.0074008054987583 ]    - [   -0.0006934591977104,    0.0096990079020470,   -0.0023341722423894 ]    - [    0.0080423414052961,   -0.0022327969785055,    0.0055077547488461 ]    - [   -0.0041443959151403,   -0.0055524764163988,    0.0072106856916596 ]    - [   -0.0059153011251338,    0.0040948355993140,   -0.0069456125729544 ]    - [    0.0086416926995623,   -0.0008484118966086,    0.0049599742479195 ]    - [   -0.0056820296002507,    0.0075208298627622,   -0.0033394097977426 ]    - [   -0.0020470668380232,    0.0083542341140341,   -0.0051006166027819 ]    - [    0.0014038913963170,   -0.0079477118125185,    0.0059044869288111 ]    - [   -0.0091703468194598,   -0.0029149369319340,   -0.0027217424370560 ]    - [   -0.0026199210333955,   -0.0004843868376277,   -0.0096385363603768 ]    - [   -0.0092948385682956,    0.0008539259800550,   -0.0035884239451201 ]    - [   -0.0076373807337325,    0.0016660966656460,    0.0062365485189114 ]    - [   -0.0025388484834066,   -0.0045009590994795,   -0.0085612858592104 ]    - [   -0.0098545848315134,    0.0008342491846706,    0.0014802655492790 ]    - [    0.0056051804276885,    0.0073914852596894,    0.0037346884781534 ]    - [    0.0003619647196029,   -0.0028650983499391,   -0.0095739329946965 ]    - [    0.0017498642182331,   -0.0005767715335244,    0.0098288000191205 ]    - [   -0.0008920413972486,   -0.0058050953130771,   -0.0080935239884543 ]    - [   -0.0016473639421029,   -0.0093151635149126,   -0.0032425176534140 ]    - [   -0.0043140520881739,   -0.0088647963089545,    0.0016746166669624 ]    - [    0.0041028438482462,   -0.0083426529759324,   -0.0036833155824711 ]    - [   -0.0036892493543934,   -0.0071302363805772,    0.0059623123331641 ]    - [    0.0027008216441060,    0.0052738729344232,   -0.0080555463327007 ]    - [   -0.0039937461457129,    0.0022085073670119,   -0.0088978922747726 ]    - [    0.0065612216784299,   -0.0061590199330810,    0.0043608306032696 ]    - [   -0.0053465451281331,    0.0007565662080431,    0.0084167727048842 ]    - [    0.0029573010163278,   -0.0019903926427155,   -0.0093430566639965 ]    - [    0.0099718467631001,   -0.0007483867575007,   -0.0000467909654564 ]    - [   -0.0036265428358714,    0.0087510930813080,    0.0032041468352546 ]    - [    0.0088217738030691,    0.0044577421030235,   -0.0015181707118817 ]    - [   -0.0013625676501237,   -0.0097310807652380,   -0.0018572766458587 ]    - [    0.0090004029017729,    0.0011226692081780,   -0.0042109810560921 ]    - [   -0.0048393088582096,   -0.0082602603502888,   -0.0028894962744915 ]    - [    0.0016167480283475,    0.0036770507128060,    0.0091578067171287 ]    - [   -0.0017038426109122,   -0.0013361586733633,    0.0097627660197731 ]    - [    0.0095522867710015,   -0.0028053522089357,    0.0009401151144244 ]    - [   -0.0067466964432148,    0.0023192993353713,   -0.0070073488350487 ]    - [   -0.0036004150617981,   -0.0085019419088383,    0.0038410929644461 ]    - [   -0.0014703644499743,    0.0090572047322899,    0.0039755591835158 ]    - [   -0.0095159650318423,   -0.0005860046934495,   -0.0030171191577412 ]    - [   -0.0030984055870810,    0.0077240618602961,    0.0055442538899535 ]    - [    0.0080147173219114,    0.0027904239933405,   -0.0052894083021868 ]    - [   -0.0082601156197414,   -0.0056358905322940,   -0.0000850168012946 ]    - [    0.0019961078877205,    0.0014051503009681,   -0.0096974793597238 ]    - [    0.0060370341572984,   -0.0038874421020982,    0.0069600296325839 ]    - [    0.0073987175677012,    0.0054621246938406,   -0.0039273619876867 ]    - [   -0.0079399038304200,   -0.0060627923696730,    0.0004477452913390 ]    - [   -0.0082102137885423,    0.0052503682228591,    0.0022418793613441 ]    - [    0.0021787674243986,   -0.0035663644482794,    0.0090848234508122 ]    - [    0.0040921109308622,   -0.0091225540716170,    0.0001833994000573 ]    - [    0.0074438532209575,    0.0020215370094427,   -0.0063641525236511 ]    - [    0.0083901584344237,    0.0018771600263873,    0.0051070061367305 ]    - [    0.0067220329511668,   -0.0073257575773650,    0.0010712370984553 ]    - [    0.0082779650084310,   -0.0023228306640238,    0.0051068339531909 ]    - [   -0.0051401249535465,    0.0017319353033169,    0.0084011615605852 ]    - [   -0.0005353992281037,    0.0079460425668814,   -0.0060476239294333 ]    - [    0.0096489133917203,   -0.0016922022483696,   -0.0020087115048443 ]    - [   -0.0092107467182574,   -0.0032256652437383,   -0.0021811072021911 ]    - [    0.0012661632966857,   -0.0092471088901341,    0.0035899592866951 ]    - [    0.0084936158954018,    0.0011319391991331,    0.0051553082032837 ]    - [   -0.0047561493515386,    0.0066133173507517,   -0.0058002652494610 ]    - [   -0.0049010443352860,    0.0086988952631134,    0.0005558647541845 ]    - [    0.0098749339604399,    0.0015431324747444,   -0.0003231430679140 ]    - [   -0.0047254402949871,    0.0060401200196503,   -0.0064177226620298 ]    - [   -0.0010686729206714,   -0.0099150068370585,   -0.0007420091709047 ]    - [   -0.0058261487824837,   -0.0004407788817188,   -0.0081155224318459 ]    - [   -0.0040963093008454,    0.0036289628240481,    0.0083696403108786 ]    - [   -0.0035109605479735,   -0.0085810250218756,    0.0037468874555448 ]    - [   -0.0086190780536542,   -0.0026529054700455,   -0.0043212944903142 ]    - [   -0.0058328649288499,    0.0079267266271435,   -0.0017733278603591 ]    - [    0.0027914671592109,    0.0083555429013962,   -0.0047320834652376 ]    - [    0.0090026941297206,   -0.0042754793264581,    0.0008196187746291 ]    - [   -0.0034715925294746,   -0.0081835137130599,   -0.0045801908931241 ]    - [    0.0067418315222472,   -0.0071905971234532,   -0.0016861259543167 ]    - [    0.0084511476550297,   -0.0046953619604579,   -0.0025557150414651 ]    - [    0.0061270979818690,   -0.0070488655587569,    0.0035738165391004 ]    - [    0.0054896012637068,    0.0005374126624981,    0.0083411908979291 ]    - [   -0.0081104757982889,   -0.0013551307566687,   -0.0056906768453059 ]    - [   -0.0053628406453414,    0.0042052186575742,   -0.0073182017090720 ]    - [    0.0053873831301016,   -0.0035433539331312,    0.0076433465127561 ]    - [    0.0032497322221860,   -0.0061236821245933,    0.0072069242899466 ]    - [   -0.0064261966837313,   -0.0004141508809156,   -0.0076506519480262 ]    - [   -0.0017838890089308,    0.0070368999224600,    0.0068774835139823 ]    - [   -0.0033475231746839,    0.0093695850070736,   -0.0010024796208280 ]    - [    0.0087758375443488,   -0.0039789338532600,    0.0026744645794212 ]    - [   -0.0062249456645507,    0.0071881841569052,    0.0030951672006224 ]    - [    0.0082269592697750,    0.0048267291572114,    0.0030033026514804 ]    - [   -0.0039703450807171,   -0.0090508514403744,   -0.0015226451143648 ]    - [   -0.0055651448278357,   -0.0073187411723846,    0.0039325806662871 ]    - [   -0.0095435554636887,   -0.0017663414239639,   -0.0024084407996642 ]    - [    0.0074434370915677,   -0.0035575304079799,   -0.0056514795992000 ]    - [    0.0049155653121956,    0.0024148903151330,    0.0083669302869939 ]    - [   -0.0028916284253671,   -0.0069576652386377,    0.0065749052827141 ]    - [    0.0079150529574825,    0.0042526642225267,    0.0043893944560370 ]    - [    0.0015698135110165,   -0.0098219316850754,    0.0010321547918515 ]    - [    0.0057574545343998,    0.0072046300737829,    0.0038658793028574 ]    - [   -0.0052211121553449,    0.0067310267776877,   -0.0052376775749716 ]    - [   -0.0058418411976775,    0.0005743362482688,   -0.0080958649503955 ]    - [   -0.0090182739300014,   -0.0026198729958774,   -0.0034361316635033 ]    - [   -0.0023321384741664,   -0.0042858983377655,    0.0087288146718585 ]    - [    0.0096426492280235,    0.0018784039050175,    0.0018683989496124 ]    - 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[    0.0070274958126920,   -0.0070684096370349,   -0.0008073956933678 ]    - [   -0.0095102551184360,    0.0008245849509886,    0.0029791118208058 ]    - [    0.0045174282088576,    0.0038369858273212,   -0.0080542151783246 ]    - [    0.0037215441017958,    0.0002522996339769,   -0.0092782786330808 ]    - [    0.0096431459463535,   -0.0012582120367385,   -0.0023295146979429 ]    - [   -0.0062439946823161,   -0.0013673020128334,    0.0076904496365888 ]    - [   -0.0010359302008950,    0.0095578127961310,    0.0027522832653976 ]    - [    0.0044268472534738,    0.0010526376586098,    0.0089047727289408 ]    - [   -0.0044458014074512,    0.0080743418554689,   -0.0038781249910915 ]    - [    0.0019139708490841,   -0.0012149621471546,   -0.0097396397556500 ]    - [    0.0019067345960220,   -0.0097474992400201,    0.0011621625300016 ]    - [    0.0043986250679817,   -0.0030494012613296,   -0.0084470852640852 ]    - [   -0.0049233471084968,    0.0066194742022656,    0.0056518328473864 ]    - [    0.0017691663610713,    0.0075617785108349,    0.0062999647729118 ]    - [    0.0017327934862634,   -0.0077519985038396,   -0.0060748618034020 ]    - [   -0.0042104167922261,    0.0063182536806400,   -0.0065078461001179 ]    - [   -0.0058523958990693,   -0.0077414862932915,   -0.0024122297177790 ]    - [    0.0003692016950127,   -0.0086490057268053,   -0.0050058355991870 ]    - [    0.0057314047536545,   -0.0075265645307149,    0.0032406520817222 ]    - [    0.0023781691508882,    0.0096121590744551,    0.0013966779933596 ]    - [    0.0001286635290143,    0.0036881576507307,   -0.0092941346471664 ]    - [    0.0008951826247235,   -0.0098344241097148,    0.0015756746169986 ]    - [    0.0008810892003187,    0.0031740589188636,    0.0094418764978506 ]    - [   -0.0068913872451603,   -0.0037240066709426,   -0.0062161528417516 ]    - [   -0.0016350345529929,   -0.0057445042249941,    0.0080204322339600 ]    - [    0.0036525224693567,   -0.0082777149589023,    0.0042589335132178 ]    - 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[    0.0089441019903262,    0.0016079367042175,   -0.0041734373293334 ]  - # 53    - [    0.0085965872375834,   -0.0035516780249982,    0.0036720935545494 ]    - [    0.0068910550294119,    0.0071275580921354,   -0.0013081575688163 ]    - [   -0.0061385975658743,    0.0077434329833923,   -0.0015352086359691 ]    - [   -0.0001292845688926,    0.0003316899001947,    0.0099936613565977 ]    - [   -0.0042976475574470,    0.0074354127545284,    0.0051229740036199 ]    - [    0.0061579106809822,    0.0076455528471096,   -0.0019041159909784 ]    - [   -0.0092093005489135,   -0.0001388977880913,    0.0038948030507646 ]    - [    0.0060855967617956,   -0.0001306147457664,    0.0079340060398900 ]    - [   -0.0077417072592100,   -0.0049277978099425,   -0.0039727543917313 ]    - [    0.0075647062876791,    0.0030988551590140,   -0.0057595412564371 ]    - [   -0.0060736852558978,   -0.0045646342553628,   -0.0065018813836503 ]    - [   -0.0029037690321340,   -0.0088840194568638,   -0.0035556045474836 ]    - 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[   -0.0224879326217998,   -0.0279446034324422,   -0.0227452526094425 ]  - # 8    - [   -0.0078171851695472,    0.0236030728536031,   -0.0042647015536603 ]    - [    0.0273815183617196,    0.0037064894656635,   -0.0028682038197781 ]    - [    0.0192098463247924,    0.0026012724787782,   -0.0072963347427600 ]    - [    0.0003466056831880,   -0.0140101266670206,    0.0024966068496778 ]    - [   -0.0109337675972182,    0.0126710870651951,   -0.0080237380798125 ]    - [   -0.0168420548942528,   -0.0148299156545275,   -0.0185172751489538 ]    - [   -0.0001673905520729,    0.0075499801282590,    0.0128462368529374 ]    - [   -0.0036025949061571,   -0.0028950291562211,   -0.0225134393651024 ]    - [    0.0017073782335557,   -0.0264917895871355,    0.0042994793794843 ]    - [    0.0199203509951654,   -0.0041810695571199,    0.0003631709165061 ]    - [   -0.0143061489650991,   -0.0014430425477107,    0.0159105089392489 ]    - [    0.0207155894457847,   -0.0034324048975950,    0.0079690080236293 ]    - 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[    0.0171486269794541,    0.0322372199834122,   -0.0050444415181171 ]    - [    0.0138647172019113,   -0.0080267568325898,   -0.0174115369421549 ]    - [   -0.0420550870705424,   -0.0070992760204811,   -0.0056666430063937 ]    - [    0.0137909421823032,   -0.0126224421018115,   -0.0395196181249740 ]    - [    0.0209754056341572,   -0.0254028530907948,    0.0625707806492584 ]    - [    0.0208884652431754,   -0.0202893967824558,    0.0526740938663833 ]    - [    0.0141557764761437,    0.0046128859714967,    0.0726703063150318 ]    - [    0.0364966911470859,    0.0330808245729723,    0.0088428103920583 ]    - [    0.0038067901463162,    0.0010841390610818,   -0.0261528960958210 ]    - [   -0.0347299374115907,   -0.0162924661561550,   -0.0261378028834807 ]    - [   -0.0189059981246552,   -0.0008697274565559,   -0.0463116289484883 ]    - [   -0.0081574643193088,   -0.0307400911536171,    0.0188648745632773 ]    - [    0.0084258340036619,    0.0102402968836075,    0.0145542732049077 ]  supercell_energies:  - 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