# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77303e4d-8684-4969-a7b3-ff5f33bdf17b/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 Ba2LaSbO6 / R-3 (148) / materials id 551269](https://mdr.nims.go.jp/datasets/255c3558-acda-4daf-aadb-d80b5b93bcc6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.062112216666669,     1.767911363333331,     4.929877163333328 ] # a  - [    -3.062112263333330,     1.767911293333331,     4.929877163333328 ] # b  - [     0.000000046666670,    -3.535822656666668,     4.929877163333328 ] # c  points:  - symbol: O  # 1    coordinates: [  0.318231610000000,  0.726564950000000,  0.220939000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.273435060000000,  0.779061000000001,  0.681768400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.220939000000000,  0.318231620000000,  0.726564940000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.779061010000000,  0.681768390000001,  0.273435060000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.726564940000000,  0.220939010000000,  0.318231610000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.681768400000000,  0.273435050000001,  0.779061010000000 ]    mass: 15.999400  - symbol: Ba # 7    coordinates: [  0.748109360000000,  0.748109370000001,  0.748109360000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.251890640000000,  0.251890650000003,  0.251890640000000 ]    mass: 137.327000  - symbol: La # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: Sb # 10    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.163285979582655,     0.094273206922541,     0.067614936901988 ] # a*  - [    -0.163285981737744,     0.094273202612363,     0.067614936901988 ] # b*  - [     0.000000002155089,    -0.188546409534904,     0.067614936901988 ] # c*unit_cell:  lattice:  - [     6.124224480000000,     0.000000070000000,     0.000000000000000 ] # a  - [    -3.062112310000000,     5.303733950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.789631490000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.229653090000000,  0.867639520000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.028680240000000,  0.562986420000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.132360480000000,  0.362013580000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.534306190000000,  0.971319760000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.637986420000000,  0.770346910000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.437013580000000,  0.465693810000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.896319760000000,  0.200972850000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.695346910000000,  0.896319760000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.799027150000000,  0.695346910000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.200972850000000,  0.304653090000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.304653090000000,  0.103680240000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.103680240000000,  0.799027150000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.562986420000000,  0.534306190000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.362013580000000,  0.229653090000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.465693810000000,  0.028680240000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.867639520000000,  0.637986420000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.971319760000000,  0.437013580000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.770346910000000,  0.132360480000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Ba # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.414776030000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.918557310000000 ]    mass: 137.327000    reduced_to: 20  - symbol: Ba # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.748109360000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.251890640000000 ]    mass: 137.327000    reduced_to: 20  - symbol: Ba # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.081442690000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.585223970000000 ]    mass: 137.327000    reduced_to: 20  - symbol: La # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 138.905470    reduced_to: 25  - symbol: Sb # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 28supercell:  lattice:  - [    12.248448959999999,     0.000000140000000,     0.000000000000000 ] # a  - [    -6.124224620000000,    10.607467900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.789631490000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.114826545000000,  0.433819760000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.614826545000000,  0.433819760000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.114826545000000,  0.933819760000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.614826545000000,  0.933819760000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.014340120000000,  0.281493210000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.514340120000000,  0.281493210000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.014340120000000,  0.781493210000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.514340120000000,  0.781493210000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.066180240000000,  0.181006790000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.566180240000000,  0.181006790000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.066180240000000,  0.681006790000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.566180240000000,  0.681006790000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.267153095000000,  0.485659880000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.767153095000000,  0.485659880000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.267153095000000,  0.985659880000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.767153095000000,  0.985659880000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.318993210000000,  0.385173455000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.818993210000000,  0.385173455000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.318993210000000,  0.885173455000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.818993210000000,  0.885173455000000,  0.088578520000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.218506790000000,  0.232846905000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.718506790000000,  0.232846905000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.218506790000000,  0.732846905000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.718506790000000,  0.732846905000000,  0.244754820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.448159880000000,  0.100486425000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.948159880000000,  0.100486425000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.448159880000000,  0.600486425000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.948159880000000,  0.600486425000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.347673455000000,  0.448159880000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.847673455000000,  0.448159880000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.347673455000000,  0.948159880000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.847673455000000,  0.948159880000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.399513575000000,  0.347673455000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.899513575000000,  0.347673455000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.399513575000000,  0.847673455000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.899513575000000,  0.847673455000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.100486425000000,  0.152326545000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.600486425000000,  0.152326545000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.100486425000000,  0.652326545000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.600486425000000,  0.652326545000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.152326545000000,  0.051840120000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.652326545000000,  0.051840120000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.152326545000000,  0.551840120000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.652326545000000,  0.551840120000000,  0.421911850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.051840120000000,  0.399513575000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.551840120000000,  0.399513575000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.051840120000000,  0.899513575000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.551840120000000,  0.899513575000000,  0.578088150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.281493210000000,  0.267153095000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.781493210000000,  0.267153095000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.281493210000000,  0.767153095000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.781493210000000,  0.767153095000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.181006790000000,  0.114826545000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.681006790000000,  0.114826545000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.181006790000000,  0.614826545000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.681006790000000,  0.614826545000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.232846905000000,  0.014340120000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.732846905000000,  0.014340120000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.232846905000000,  0.514340120000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.732846905000000,  0.514340120000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.433819760000000,  0.318993210000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.933819760000000,  0.318993210000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.433819760000000,  0.818993210000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.933819760000000,  0.818993210000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.485659880000000,  0.218506790000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.985659880000000,  0.218506790000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.485659880000000,  0.718506790000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.985659880000000,  0.718506790000000,  0.755245180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.385173455000000,  0.066180240000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.885173455000000,  0.066180240000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.385173455000000,  0.566180240000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.885173455000000,  0.566180240000000,  0.911421480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: Ba # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.414776030000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.414776030000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.414776030000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.414776030000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 77    coordinates: [  0.166666665000000,  0.333333335000000,  0.918557310000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 78    coordinates: [  0.666666665000000,  0.333333335000000,  0.918557310000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 79    coordinates: [  0.166666665000000,  0.833333335000000,  0.918557310000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 80    coordinates: [  0.666666665000000,  0.833333335000000,  0.918557310000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.748109360000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.748109360000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.748109360000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.748109360000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.251890640000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.251890640000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.251890640000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.251890640000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.081442690000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.081442690000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.081442690000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.081442690000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 93    coordinates: [  0.333333335000000,  0.166666665000000,  0.585223970000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 94    coordinates: [  0.833333335000000,  0.166666665000000,  0.585223970000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 95    coordinates: [  0.333333335000000,  0.666666665000000,  0.585223970000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 96    coordinates: [  0.833333335000000,  0.666666665000000,  0.585223970000000 ]    mass: 137.327000    reduced_to: 77  - symbol: La # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: Sb # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -2.711480070000000,  0.411832020000000, -0.595364560000000 ]  - [  0.428698310000000, -2.280378870000000,  0.383589050000000 ]  - [ -0.633980950000000,  0.351640060000000, -2.417357830000000 ]- # 2 (O)  - [ -2.752114479202711, -0.405238023912323,  0.629880143253753 ]  - [ -0.388371731948095, -2.239744460797288,  0.323806308395257 ]  - [  0.621519698584627,  0.373223578385144, -2.417357830000001 ]- # 3 (O)  - [ -2.024193860752552, -0.031893433890081, -0.034515583253753 ]  - [ -0.015027140314770, -2.967665079247447, -0.707395358395257 ]  - [  0.012461251415373, -0.724863638385144, -2.417357830000001 ]- # 4 (O)  - [ -2.024193860752552, -0.031893433890081, -0.034515583253753 ]  - [ -0.015027140314770, -2.967665079247447, -0.707395358395257 ]  - [  0.012461251415373, -0.724863638385144, -2.417357830000001 ]- # 5 (O)  - [ -2.752114479202711, -0.405238023912323,  0.629880143253753 ]  - [ -0.388371731948095, -2.239744460797288,  0.323806308395257 ]  - [  0.621519698584627,  0.373223578385144, -2.417357830000001 ]- # 6 (O)  - [ -2.711480070000000,  0.411832020000000, -0.595364560000000 ]  - [  0.428698310000000, -2.280378870000000,  0.383589050000000 ]  - [ -0.633980950000000,  0.351640060000000, -2.417357830000000 ]- # 7 (Ba)  - [  2.740139410000000,  0.003401620000000, -0.000000000000000 ]  - [ -0.003401620000000,  2.740139400000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.602244630000000 ]- # 8 (Ba)  - [  2.740139410000000,  0.003401620000000, -0.000000000000000 ]  - [ -0.003401620000000,  2.740139400000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.602244630000000 ]- # 9 (La)  - [  4.448394850000000,  0.178360380000000, -0.000000000000000 ]  - [ -0.178360380000000,  4.448394850000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.167116830000000 ]- # 10 (Sb)  - [  5.046903160000000, -0.134564750000000, -0.000000000000000 ]  - [  0.134564750000000,  5.046903170000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  5.132540880000000 ]dielectric_constant:  - [  4.405442260000000,  0.000001910000000,  0.000000000000000 ]  - [ -0.000001920000000,  4.405442250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.318822180000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000001143002,  0.0000000000000000 ]  forces:  - [  -0.1122206600000000,  0.0478320100000000, -0.0647230800000000 ]  - [   0.0048099300000000, -0.0004420100000000,  0.0001990900000000 ]  - [   0.0010480600000000, -0.0025806200000000,  0.0000399500000000 ]  - [   0.0006882700000000,  0.0021674400000000, -0.0007219800000000 ]  - [  -0.0059587000000000,  0.0016740800000000, -0.0014961700000000 ]  - [   0.0016906700000000,  0.0001909000000000,  0.0000193400000000 ]  - [   0.0008315200000000, -0.0008379700000000, -0.0009770800000000 ]  - [   0.0007400200000000,  0.0013961600000000,  0.0003321500000000 ]  - [  -0.0019607800000000, -0.0102919300000000, -0.0008465100000000 ]  - [   0.0017628400000000,  0.0016591300000000, -0.0002664900000000 ]  - [   0.0017987700000000, -0.0096540000000000, -0.0045134500000000 ]  - [   0.0010509300000000,  0.0020277800000000,  0.0000668800000000 ]  - [   0.0034250200000000,  0.0037988700000000,  0.0134133900000000 ]  - [   0.0019734900000000, -0.0006815900000000, -0.0010760900000000 ]  - [   0.0002167100000000, -0.0010463400000000,  0.0001585000000000 ]  - [  -0.0000480500000000,  0.0003354800000000, -0.0000343700000000 ]  - [   0.0238138900000000, -0.0044772300000000, -0.0010999400000000 ]  - [   0.0105640600000000,  0.0045713700000000, -0.0044756000000000 ]  - [  -0.0019347600000000, -0.0002914300000000, -0.0002568500000000 ]  - [  -0.0000746900000000, -0.0006019600000000, -0.0003196200000000 ]  - [   0.0022291800000000, -0.0036556600000000,  0.0041187200000000 ]  - [   0.0000929800000000,  0.0014557200000000, -0.0016473900000000 ]  - [  -0.0028937500000000, -0.0004151800000000, -0.0011914600000000 ]  - [   0.0008236300000000,  0.0001609900000000,  0.0004139200000000 ]  - [   0.0006223700000000,  0.0000012300000000,  0.0001709700000000 ]  - [  -0.0000622900000000, -0.0001522000000000, -0.0000415600000000 ]  - [   0.0009450000000000,  0.0002849700000000,  0.0010899600000000 ]  - [   0.0005443300000000, -0.0004281300000000, -0.0010956700000000 ]  - [  -0.0000193800000000,  0.0001535400000000,  0.0006476700000000 ]  - [   0.0001231300000000,  0.0002620600000000,  0.0004070200000000 ]  - [  -0.0001409500000000,  0.0000361300000000,  0.0006297300000000 ]  - [   0.0001122000000000,  0.0001950800000000,  0.0003423400000000 ]  - [   0.0002890400000000,  0.0001892600000000,  0.0005432800000000 ]  - [  -0.0004587300000000,  0.0007621000000000, -0.0005377900000000 ]  - [  -0.0003353300000000,  0.0012522600000000,  0.0006260800000000 ]  - [   0.0000477700000000, -0.0002345700000000, -0.0000801700000000 ]  - [   0.0000219900000000, -0.0003219400000000,  0.0005234800000000 ]  - [   0.0002235100000000,  0.0001723900000000,  0.0005502700000000 ]  - [  -0.0001727300000000, -0.0002453200000000,  0.0005236200000000 ]  - [   0.0003908100000000, -0.0000314500000000,  0.0005259200000000 ]  - [  -0.0002496200000000, -0.0006571700000000,  0.0003465900000000 ]  - [  -0.0002257100000000, -0.0000137500000000, -0.0000092400000000 ]  - [  -0.0017459900000000, -0.0005379400000000,  0.0002980000000000 ]  - [   0.0007501100000000, -0.0000146800000000,  0.0000448600000000 ]  - [  -0.0006589800000000,  0.0000883600000000,  0.0005190000000000 ]  - [   0.0003160600000000, -0.0000839300000000,  0.0005951800000000 ]  - [  -0.0000756800000000, -0.0003142200000000,  0.0005047600000000 ]  - [  -0.0001512900000000,  0.0000716100000000,  0.0004716400000000 ]  - [   0.0005316300000000, -0.0001483500000000, -0.0010522900000000 ]  - [   0.0009383100000000,  0.0004335000000000,  0.0011561900000000 ]  - [  -0.0000679000000000, -0.0005287900000000,  0.0006531400000000 ]  - [   0.0006134300000000, -0.0001365200000000, -0.0001227500000000 ]  - [   0.0007600600000000, -0.0006668800000000, -0.0006482900000000 ]  - [   0.0008682600000000,  0.0014663800000000,  0.0002056800000000 ]  - [  -0.0073928300000000, -0.0041171500000000,  0.0047633600000000 ]  - [   0.0037050400000000,  0.0010197200000000, -0.0012870300000000 ]  - [   0.0000365800000000, -0.0004045400000000, -0.0003446800000000 ]  - [  -0.0002507700000000,  0.0006460200000000,  0.0000953800000000 ]  - [  -0.0011251300000000,  0.0008849100000000,  0.0000345300000000 ]  - [   0.0010052900000000,  0.0007163800000000,  0.0012368500000000 ]  - [   0.0015556700000000, -0.0010747700000000, -0.0012669600000000 ]  - [  -0.0012785200000000,  0.0076256500000000,  0.0070443500000000 ]  - [  -0.0007263000000000, -0.0001948400000000, -0.0007320900000000 ]  - [   0.0008552800000000, -0.0026514800000000, -0.0005757000000000 ]  - [   0.0006343200000000, -0.0000942800000000, -0.0003604900000000 ]  - [  -0.0015991900000000, -0.0000965300000000,  0.0005978200000000 ]  - [  -0.0001923300000000,  0.0000955400000000, -0.0005194200000000 ]  - [  -0.0003297400000000, -0.0012433700000000,  0.0010814500000000 ]  - [   0.0004045600000000, -0.0005829000000000, -0.0000396800000000 ]  - [  -0.0018692200000000,  0.0013067400000000, -0.0003483700000000 ]  - [  -0.0015071400000000,  0.0018019900000000, -0.0023443700000000 ]  - [   0.0102707800000000, -0.0050157500000000,  0.0077183000000000 ]  - [   0.0007773300000000,  0.0008316600000000, -0.0013375700000000 ]  - [  -0.0006109600000000, -0.0002279800000000,  0.0005320000000000 ]  - [   0.0002999700000000,  0.0004422200000000,  0.0003510600000000 ]  - [  -0.0002923200000000, -0.0003162400000000,  0.0000318100000000 ]  - [   0.0049024200000000,  0.0006557200000000,  0.0038283100000000 ]  - [  -0.0027897500000000, -0.0012878700000000, -0.0011664300000000 ]  - [   0.0001599400000000,  0.0025856300000000, -0.0008682100000000 ]  - [  -0.0002871700000000, -0.0006323600000000,  0.0001448000000000 ]  - [   0.0001919400000000,  0.0003528100000000,  0.0003567800000000 ]  - [  -0.0001352900000000, -0.0001371100000000,  0.0001624600000000 ]  - [   0.0005233900000000,  0.0000615700000000, -0.0018625400000000 ]  - [  -0.0006104500000000, -0.0002225900000000,  0.0006777900000000 ]  - [   0.0001051100000000,  0.0013905200000000, -0.0011100000000000 ]  - [  -0.0000899200000000, -0.0006669400000000, -0.0001518600000000 ]  - [   0.0014424600000000,  0.0010835000000000,  0.0055039000000000 ]  - [  -0.0035705900000000, -0.0009515800000000, -0.0021072900000000 ]  - [  -0.0027066200000000,  0.0030653400000000,  0.0007085600000000 ]  - [   0.0011732200000000, -0.0068070100000000,  0.0010843800000000 ]  - [   0.0072343400000000, -0.0001717900000000,  0.0021197000000000 ]  - [  -0.0030407600000000,  0.0013349400000000,  0.0011112100000000 ]  - [  -0.0001776600000000,  0.0001499900000000, -0.0005490300000000 ]  - [   0.0001700400000000, -0.0002361600000000, -0.0007040900000000 ]  - [   0.0003428300000000, -0.0000676700000000, -0.0008158900000000 ]  - [  -0.0003677100000000,  0.0001701300000000, -0.0006942300000000 ]  - [   0.0001466700000000,  0.0038414800000000,  0.0022652600000000 ]  - [  -0.0005882500000000, -0.0013676900000000,  0.0005780100000000 ]  - [   0.0222594100000000, -0.0066193000000000,  0.0115856800000000 ]  - [  -0.0074344900000000, -0.0042792600000000,  0.0050133000000000 ]  - [  -0.0015718300000000,  0.0009703100000000, -0.0008752700000000 ]  - [   0.0011880100000000, -0.0008591200000000,  0.0007538500000000 ]  - [   0.0022138000000000, -0.0040748900000000, -0.0026020400000000 ]  - [  -0.0016410300000000,  0.0007142600000000,  0.0007810300000000 ]  - [   0.0009063000000000, -0.0000913400000000, -0.0002989200000000 ]  - [  -0.0008245700000000, -0.0004899500000000, -0.0011296300000000 ]  - [   0.0001828600000000,  0.0007679600000000, -0.0009811200000000 ]  - [  -0.0002117900000000, -0.0002746200000000, -0.0006167100000000 ]  - [   0.0507785500000000, -0.0219389100000000,  0.0232702900000000 ]  - [  -0.0073319900000000, -0.0019922500000000,  0.0037247800000000 ]  - [   0.0015960800000000,  0.0057720400000000,  0.0029204000000000 ]  - [  -0.0008250200000000, -0.0018247500000000, -0.0000808900000000 ]  - [   0.0001174100000000,  0.0004767900000000, -0.0005739700000000 ]  - [  -0.0001185300000000, -0.0004698700000000, -0.0007917800000000 ]  - [   0.0011254200000000, -0.0000854500000000, -0.0000462000000000 ]  - [  -0.0009535100000000,  0.0000626400000000, -0.0012560300000000 ]  - [  -0.0012646900000000,  0.0010806200000000,  0.0012375500000000 ]  - [   0.0003896200000000, -0.0044186900000000, -0.0028865900000000 ]  - [   0.0046921800000000, -0.0001604600000000, -0.0006452200000000 ]  - [  -0.0038727900000000,  0.0030932900000000, -0.0022481600000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000001143002,  0.0000000000000000 ]  forces:  - [   0.1119782500000000, -0.0466329200000000,  0.0633010100000000 ]  - [  -0.0043484600000000,  0.0004571600000000, -0.0005801100000000 ]  - [  -0.0005945700000000,  0.0026035800000000, -0.0004299000000000 ]  - [  -0.0002198200000000, -0.0021624300000000,  0.0003400500000000 ]  - [   0.0061650400000000, -0.0012223800000000,  0.0017356600000000 ]  - [  -0.0014751500000000,  0.0002067300000000,  0.0003023600000000 ]  - [  -0.0006156600000000,  0.0012462100000000,  0.0012996100000000 ]  - [  -0.0005266000000000, -0.0009969900000000, -0.0000234900000000 ]  - [   0.0016431400000000,  0.0107104600000000,  0.0004378500000000 ]  - [  -0.0020094000000000, -0.0012778200000000, -0.0001188000000000 ]  - [  -0.0020381400000000,  0.0101269500000000,  0.0041735000000000 ]  - [  -0.0013087000000000, -0.0016093000000000, -0.0004455300000000 ]  - [  -0.0032116900000000, -0.0041364600000000, -0.0130105200000000 ]  - [  -0.0017346800000000,  0.0002999400000000,  0.0014063400000000 ]  - [   0.0000219800000000,  0.0006517500000000,  0.0001551900000000 ]  - [   0.0002877600000000, -0.0007172000000000,  0.0003508700000000 ]  - [  -0.0236255600000000,  0.0039849100000000,  0.0006906400000000 ]  - [  -0.0108994600000000, -0.0050362000000000,  0.0041368400000000 ]  - [   0.0017156900000000, -0.0001235800000000, -0.0001256800000000 ]  - [  -0.0001504300000000,  0.0002002200000000, -0.0000661400000000 ]  - [  -0.0027208000000000,  0.0036605400000000, -0.0038233200000000 ]  - [  -0.0005361200000000, -0.0014820400000000,  0.0019802400000000 ]  - [   0.0024504200000000,  0.0003925100000000,  0.0015060500000000 ]  - [  -0.0012870200000000, -0.0001673100000000, -0.0001020900000000 ]  - [  -0.0001504600000000,  0.0000113400000000, -0.0005157700000000 ]  - [   0.0005305100000000,  0.0001729400000000, -0.0003110600000000 ]  - [  -0.0004753300000000, -0.0002714000000000, -0.0014359900000000 ]  - [  -0.0000716900000000,  0.0004414200000000,  0.0007527600000000 ]  - [   0.0002415100000000,  0.0002594100000000, -0.0003055800000000 ]  - [   0.0001041900000000,  0.0001513600000000, -0.0000669500000000 ]  - 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