# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ede10e30-014c-490f-97d5-9928ad960e6a/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 KSbO3 / R-3 (148) / materials id 547792](https://mdr.nims.go.jp/datasets/78a6a849-19d0-4ecd-a31f-23f892a5d57b)

## 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:  - [     2.713739043333336,     1.566778029999998,     6.140800753333326 ] # a  - [    -2.713739096666664,     1.566777939999998,     6.140800753333326 ] # b  - [     0.000000053333336,    -3.133555970000002,     6.140800753333326 ] # c  points:  - symbol: O  # 1    coordinates: [  0.835000820000000,  0.442481520000001,  0.034636270000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.164999180000000,  0.557518480000002,  0.965363730000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.442481530000000,  0.034636260000001,  0.835000820000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.557518470000000,  0.965363740000001,  0.164999180000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.034636270000000,  0.835000810000001,  0.442481530000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.965363730000000,  0.164999190000001,  0.557518470000000 ]    mass: 15.999400  - symbol: K  # 7    coordinates: [  0.640712280000000,  0.640712280000002,  0.640712280000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.359287720000000,  0.359287720000001,  0.359287720000000 ]    mass: 39.098300  - symbol: Sb # 9    coordinates: [  0.164085020000000,  0.164085010000001,  0.164085020000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.835914980000000,  0.835914990000002,  0.835914980000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.184247631152359,     0.106375423433038,     0.054281737304763 ] # a*  - [    -0.184247634680255,     0.106375417161224,     0.054281737304764 ] # b*  - [     0.000000003527896,    -0.212750840594261,     0.054281737304763 ] # c*unit_cell:  lattice:  - [     5.427478140000000,     0.000000090000000,     0.000000000000000 ] # a  - [    -2.713739150000000,     4.700333910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.422402259999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.397627950000000,  0.402736600000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.602372050000000,  0.597263400000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.005108660000000,  0.602372050000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.994891340000000,  0.397627950000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.597263400000000,  0.994891340000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.402736600000000,  0.005108660000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.064294610000000,  0.736069940000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.269038720000000,  0.930596730000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.671775320000000,  0.935705390000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.661558010000000,  0.730961280000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.263930060000000,  0.328224680000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.069403270000000,  0.338441990000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.730961280000000,  0.069403270000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.935705390000000,  0.263930060000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.338441990000000,  0.269038720000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.328224680000000,  0.064294610000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.930596730000000,  0.661558010000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.736069940000000,  0.671775320000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.640712280000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.359287720000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.974045610000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.692621060000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.307378940000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.025954390000000 ]    mass: 39.098300    reduced_to: 20  - symbol: Sb # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.497418350000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.502581650000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.830751680000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.835914990000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.164085010000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.169248320000000 ]    mass: 121.760000    reduced_to: 26supercell:  lattice:  - [    10.854956280000000,     0.000000180000000,     0.000000000000000 ] # a  - [    -5.427478300000000,     9.400667820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.422402259999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.198813975000000,  0.201368300000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.698813975000000,  0.201368300000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.198813975000000,  0.701368300000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.698813975000000,  0.701368300000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.301186025000000,  0.298631700000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.801186025000000,  0.298631700000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.301186025000000,  0.798631700000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.801186025000000,  0.798631700000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.002554330000000,  0.301186025000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.502554330000000,  0.301186025000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.002554330000000,  0.801186025000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.502554330000000,  0.801186025000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.497445670000000,  0.198813975000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.997445670000000,  0.198813975000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.497445670000000,  0.698813975000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.997445670000000,  0.698813975000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.298631700000000,  0.497445670000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.798631700000000,  0.497445670000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.298631700000000,  0.997445670000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.798631700000000,  0.997445670000000,  0.437372870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.201368300000000,  0.002554330000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.701368300000000,  0.002554330000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.201368300000000,  0.502554330000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.701368300000000,  0.502554330000000,  0.562627130000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.032147305000000,  0.368034970000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.532147305000000,  0.368034970000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.032147305000000,  0.868034970000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.532147305000000,  0.868034970000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.134519360000000,  0.465298365000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.634519360000000,  0.465298365000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.134519360000000,  0.965298365000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.634519360000000,  0.965298365000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.335887660000000,  0.467852695000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.835887660000000,  0.467852695000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.335887660000000,  0.967852695000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.835887660000000,  0.967852695000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.330779005000000,  0.365480640000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.830779005000000,  0.365480640000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.330779005000000,  0.865480640000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.830779005000000,  0.865480640000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.131965030000000,  0.164112340000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.631965030000000,  0.164112340000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.131965030000000,  0.664112340000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.631965030000000,  0.664112340000000,  0.770706200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.034701635000000,  0.169220995000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.534701635000000,  0.169220995000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.034701635000000,  0.669220995000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.534701635000000,  0.669220995000000,  0.895960470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.365480640000000,  0.034701635000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.865480640000000,  0.034701635000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.365480640000000,  0.534701635000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.865480640000000,  0.534701635000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.467852695000000,  0.131965030000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.967852695000000,  0.131965030000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.467852695000000,  0.631965030000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.967852695000000,  0.631965030000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.169220995000000,  0.134519360000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.669220995000000,  0.134519360000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.169220995000000,  0.634519360000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.669220995000000,  0.634519360000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.164112340000000,  0.032147305000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.664112340000000,  0.032147305000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.164112340000000,  0.532147305000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.664112340000000,  0.532147305000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.465298365000000,  0.330779005000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.965298365000000,  0.330779005000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.465298365000000,  0.830779005000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.965298365000000,  0.830779005000000,  0.104039530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.368034970000000,  0.335887660000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.868034970000000,  0.335887660000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.368034970000000,  0.835887660000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.868034970000000,  0.835887660000000,  0.229293800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: K  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.640712280000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.640712280000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.640712280000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.640712280000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.359287720000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.359287720000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.359287720000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.359287720000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 81    coordinates: [  0.333333335000000,  0.166666665000000,  0.974045610000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 82    coordinates: [  0.833333335000000,  0.166666665000000,  0.974045610000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 83    coordinates: [  0.333333335000000,  0.666666665000000,  0.974045610000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 84    coordinates: [  0.833333335000000,  0.666666665000000,  0.974045610000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.692621060000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.692621060000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.692621060000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.692621060000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.307378940000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.307378940000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.307378940000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.307378940000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.025954390000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.025954390000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.025954390000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.025954390000000 ]    mass: 39.098300    reduced_to: 77  - symbol: Sb # 97    coordinates: [  0.333333335000000,  0.166666665000000,  0.497418350000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 98    coordinates: [  0.833333335000000,  0.166666665000000,  0.497418350000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 99    coordinates: [  0.333333335000000,  0.666666665000000,  0.497418350000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 100    coordinates: [  0.833333335000000,  0.666666665000000,  0.497418350000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 101    coordinates: [  0.166666665000000,  0.333333335000000,  0.502581650000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 102    coordinates: [  0.666666665000000,  0.333333335000000,  0.502581650000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 103    coordinates: [  0.166666665000000,  0.833333335000000,  0.502581650000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 104    coordinates: [  0.666666665000000,  0.833333335000000,  0.502581650000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.830751680000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.830751680000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.830751680000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.830751680000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.835914990000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.835914990000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.835914990000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.835914990000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.164085010000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.164085010000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.164085010000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.164085010000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.169248320000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.169248320000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.169248320000000 ]    mass: 121.760000    reduced_to: 101  - symbol: Sb # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.169248320000000 ]    mass: 121.760000    reduced_to: 101born_effective_charge:- # 1 (O)  - [ -2.266495190000000,  0.510156300000000, -0.131792340000000 ]  - [  0.506044220000000, -1.715863130000000, -0.136956690000000 ]  - [ -0.168524700000000, -0.180325250000000, -1.364016860000000 ]- # 2 (O)  - [ -2.266495190000000,  0.510156300000000, -0.131792340000000 ]  - [  0.506044220000000, -1.715863130000000, -0.136956690000000 ]  - [ -0.168524700000000, -0.180325250000000, -1.364016860000000 ]- # 3 (O)  - [ -2.293548877828073, -0.490424767580405, -0.052711802891848 ]  - [ -0.494536844506646, -1.688809442171928,  0.182613859235610 ]  - [ -0.071903897265954,  0.236109296659418, -1.364016860000000 ]- # 4 (O)  - [ -2.293548877828073, -0.490424767580405, -0.052711802891848 ]  - [ -0.494536844506646, -1.688809442171928,  0.182613859235610 ]  - [ -0.071903897265954,  0.236109296659418, -1.364016860000000 ]- # 5 (O)  - [ -1.413493412174628, -0.013563415130980,  0.184504142891848 ]  - [ -0.017675492762875, -2.568864907825373, -0.045657169235610 ]  - [  0.240428597265955, -0.055784046659419, -1.364016860000000 ]- # 6 (O)  - [ -1.413493412174628, -0.013563415130980,  0.184504142891848 ]  - [ -0.017675492762875, -2.568864907825373, -0.045657169235610 ]  - [  0.240428597265955, -0.055784046659419, -1.364016860000000 ]- # 7 (K)  - [  1.123519240000000, -0.018801280000000,  0.000000000000000 ]  - [  0.018801280000000,  1.123519240000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.523289530000000 ]- # 8 (K)  - [  1.123519240000000, -0.018801280000000,  0.000000000000000 ]  - [  0.018801280000000,  1.123519240000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.523289530000000 ]- # 9 (Sb)  - [  4.850018240000000,  0.012633150000000, -0.000000000000000 ]  - [ -0.012633150000000,  4.850018240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.568761060000000 ]- # 10 (Sb)  - [  4.850018240000000,  0.012633150000000, -0.000000000000000 ]  - [ -0.012633150000000,  4.850018240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.568761060000000 ]dielectric_constant:  - [  3.447179020000000, -0.000000320000000,  0.000000000000000 ]  - [  0.000000320000000,  3.447179020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.780256700000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000001658229,  0.0000000000000000 ]  forces:  - [  -0.1493914900000000,  0.0396603400000000, -0.0391394900000000 ]  - [   0.0068519200000000, -0.0009676900000000,  0.0002540100000000 ]  - [   0.0020607000000000, -0.0038027500000000, -0.0002641700000000 ]  - [  -0.0010716400000000,  0.0013584800000000, -0.0000403200000000 ]  - [  -0.0110879400000000,  0.0064913900000000,  0.0108188500000000 ]  - [   0.0042494200000000, -0.0007955800000000, -0.0003210100000000 ]  - [   0.0019337600000000, -0.0021681500000000,  0.0003640800000000 ]  - [  -0.0010122000000000,  0.0012026900000000, -0.0000979900000000 ]  - [   0.0196626500000000, -0.0038734500000000, -0.0033589400000000 ]  - [   0.0177160900000000,  0.0051213900000000,  0.0053053800000000 ]  - [  -0.0021793900000000, -0.0006880800000000, -0.0005720000000000 ]  - [   0.0006458000000000, -0.0008091500000000, -0.0002254200000000 ]  - [   0.0045083000000000,  0.0008776300000000,  0.0050663400000000 ]  - [   0.0042396600000000, -0.0001214000000000, -0.0066428300000000 ]  - [  -0.0002018900000000, -0.0001727600000000, -0.0006029100000000 ]  - [  -0.0002346300000000, -0.0007602600000000,  0.0000955500000000 ]  - [  -0.0013032800000000, -0.0083145300000000, -0.0021740000000000 ]  - [   0.0024526400000000,  0.0018515900000000,  0.0001352600000000 ]  - [   0.0059254600000000, -0.0119054700000000,  0.0029446800000000 ]  - [   0.0021627000000000,  0.0031865200000000, -0.0004164000000000 ]  - [  -0.0014174700000000, -0.0031402900000000,  0.0031935200000000 ]  - [   0.0012403800000000,  0.0009957900000000, -0.0006085000000000 ]  - [  -0.0003186600000000, -0.0036960900000000, -0.0031458200000000 ]  - [   0.0007166300000000,  0.0013195300000000,  0.0008422500000000 ]  - [  -0.0000754200000000, -0.0001675100000000, -0.0002378600000000 ]  - [   0.0001271900000000,  0.0000878100000000,  0.0003079200000000 ]  - [  -0.0001283800000000,  0.0000120800000000,  0.0001451700000000 ]  - [   0.0001136900000000, -0.0000238100000000,  0.0000185000000000 ]  - [  -0.0000476400000000, -0.0000062900000000, -0.0000222800000000 ]  - [   0.0000537000000000,  0.0000723800000000,  0.0001420900000000 ]  - [  -0.0000291500000000,  0.0000398600000000,  0.0000980400000000 ]  - [   0.0000505300000000,  0.0000507600000000,  0.0000492900000000 ]  - [  -0.0001637300000000,  0.0000260100000000,  0.0001891400000000 ]  - [   0.0001225000000000, -0.0000215000000000, -0.0000052800000000 ]  - [   0.0001074200000000, -0.0001062500000000,  0.0003088700000000 ]  - [  -0.0001158000000000,  0.0001543600000000, -0.0001622100000000 ]  - [  -0.0000199800000000, -0.0000469500000000,  0.0001157600000000 ]  - [   0.0000909500000000, -0.0000314200000000,  0.0000504500000000 ]  - [   0.0000547300000000, -0.0000801700000000,  0.0001474800000000 ]  - [   0.0000007500000000,  0.0000205400000000,  0.0000060000000000 ]  - [  -0.0002588500000000, -0.0000073700000000,  0.0000918700000000 ]  - [   0.0002886800000000,  0.0000308700000000, -0.0000178800000000 ]  - [   0.0000285300000000, -0.0001551700000000,  0.0000475200000000 ]  - [  -0.0000069600000000,  0.0001676100000000,  0.0001126800000000 ]  - [  -0.0000971400000000, -0.0000009300000000,  0.0000781500000000 ]  - [   0.0000191200000000, -0.0000125100000000,  0.0000475600000000 ]  - [  -0.0000355400000000, -0.0000428300000000,  0.0000660900000000 ]  - [  -0.0000470900000000,  0.0000213800000000,  0.0000964000000000 ]  - [  -0.0000778200000000, -0.0001097500000000, -0.0001796300000000 ]  - [   0.0001261700000000,  0.0001014500000000,  0.0004275900000000 ]  - [  -0.0001307300000000,  0.0000057200000000,  0.0000729300000000 ]  - [   0.0001156400000000, -0.0000538900000000,  0.0000624600000000 ]  - [   0.0001305600000000, -0.0001431400000000, -0.0006504600000000 ]  - [   0.0002110200000000,  0.0004196800000000,  0.0010829400000000 ]  - [  -0.0002083900000000,  0.0000927900000000,  0.0000850600000000 ]  - [   0.0001338200000000, -0.0001683700000000, -0.0000146500000000 ]  - [  -0.0002593800000000,  0.0000073600000000,  0.0000121200000000 ]  - [   0.0001913200000000,  0.0000623400000000,  0.0000430100000000 ]  - [  -0.0000235300000000, -0.0001588600000000,  0.0002785300000000 ]  - [  -0.0000038400000000,  0.0001378800000000, -0.0000128100000000 ]  - [  -0.0008013800000000, -0.0001602000000000, -0.0001859900000000 ]  - [   0.0005536400000000,  0.0001015300000000,  0.0000152900000000 ]  - [   0.0002327500000000, -0.0006775200000000,  0.0006538600000000 ]  - [   0.0000822200000000,  0.0002717400000000, -0.0002667100000000 ]  - [   0.0000008500000000,  0.0000735000000000, -0.0000375100000000 ]  - [   0.0000878500000000, -0.0000392600000000,  0.0002062600000000 ]  - [   0.0000749900000000, -0.0000039200000000, -0.0000245800000000 ]  - [  -0.0001039500000000, -0.0000130100000000,  0.0001894600000000 ]  - [  -0.0006507800000000,  0.0002456300000000, -0.0002744400000000 ]  - [   0.0004280500000000, -0.0000720300000000,  0.0002729500000000 ]  - [   0.0001299300000000, -0.0003500300000000, -0.0002136100000000 ]  - [  -0.0001126100000000,  0.0004772200000000,  0.0005453000000000 ]  - [   0.0013020500000000, -0.0006569900000000,  0.0005264700000000 ]  - [  -0.0008849500000000,  0.0001246800000000, -0.0003473000000000 ]  - [  -0.0004072800000000,  0.0007521000000000,  0.0003037000000000 ]  - [   0.0000404200000000, -0.0006998400000000, -0.0004016000000000 ]  - [   0.0044783700000000,  0.0042113000000000,  0.0035087900000000 ]  - [  -0.0016637300000000,  0.0004242100000000,  0.0007482700000000 ]  - [  -0.0011284900000000,  0.0014182900000000, -0.0005544700000000 ]  - [   0.0010441100000000, -0.0020570200000000,  0.0010252500000000 ]  - [   0.0000198300000000,  0.0000004600000000, -0.0000737400000000 ]  - [  -0.0000249800000000, -0.0000035700000000, -0.0001017800000000 ]  - [   0.0000114400000000,  0.0000162400000000, -0.0000912500000000 ]  - [  -0.0000073700000000, -0.0000132800000000, -0.0000937200000000 ]  - [  -0.0000036700000000, -0.0000358700000000, -0.0009403600000000 ]  - [  -0.0004166900000000, -0.0000990500000000,  0.0008482900000000 ]  - [  -0.0000081800000000,  0.0001176500000000,  0.0000153400000000 ]  - [   0.0000146900000000, -0.0000824900000000, -0.0001958800000000 ]  - [   0.0020098600000000, -0.0000804300000000, -0.0009230800000000 ]  - [  -0.0010097100000000, -0.0001735100000000,  0.0009922000000000 ]  - [   0.0003604300000000,  0.0007966800000000,  0.0010192500000000 ]  - [  -0.0003107400000000, -0.0003716100000000, -0.0002426300000000 ]  - [   0.0000519800000000,  0.0000077800000000, -0.0001161300000000 ]  - [  -0.0000450800000000, -0.0000137700000000, -0.0000626800000000 ]  - [   0.0000190100000000,  0.0000351100000000, -0.0000783600000000 ]  - [  -0.0000265600000000, -0.0000290900000000, -0.0000925600000000 ]  - [   0.0743500800000000, -0.0129767300000000,  0.0341054500000000 ]  - [  -0.0139110900000000, -0.0072582800000000,  0.0034502600000000 ]  - [  -0.0041186200000000,  0.0060286700000000,  0.0031548600000000 ]  - [   0.0021093500000000, -0.0021580200000000, -0.0004819400000000 ]  - [   0.0425433300000000, -0.0144590600000000, -0.0096959700000000 ]  - [  -0.0133243000000000, -0.0004624200000000, -0.0066319100000000 ]  - [   0.0022013500000000,  0.0105484400000000, -0.0026999800000000 ]  - [   0.0004507800000000, -0.0036731700000000,  0.0012536900000000 ]  - [   0.0003809100000000,  0.0000226300000000, -0.0001472600000000 ]  - [  -0.0003172300000000,  0.0000299700000000, -0.0002523700000000 ]  - [   0.0000718400000000,  0.0002052800000000, -0.0003497200000000 ]  - [  -0.0000807300000000, -0.0002209400000000, -0.0001098200000000 ]  - [   0.0002726700000000, -0.0000313200000000, -0.0000337600000000 ]  - [  -0.0002751100000000, -0.0000335800000000, -0.0001309500000000 ]  - [  -0.0001236500000000,  0.0001986200000000,  0.0000496100000000 ]  - [   0.0000645300000000, -0.0001419000000000, -0.0002372600000000 ]  - [   0.0009329800000000, -0.0002622800000000, -0.0007150100000000 ]  - [  -0.0005909100000000,  0.0002308800000000,  0.0002042000000000 ]  - [  -0.0004534600000000,  0.0002670700000000, -0.0004875200000000 ]  - [   0.0002218200000000, -0.0003195800000000,  0.0000652500000000 ]  - [   0.0005780300000000,  0.0000103600000000,  0.0006239100000000 ]  - [  -0.0009190000000000, -0.0001377100000000, -0.0005436000000000 ]  - [   0.0003268500000000,  0.0006487400000000, -0.0001986800000000 ]  - [  -0.0001111600000000, -0.0005211900000000, -0.0000344600000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000001658229,  0.0000000000000000 ]  forces:  - [   0.1461256500000000, -0.0398512200000000,  0.0350258600000000 ]  - [  -0.0068445200000000,  0.0008565000000000, -0.0002993100000000 ]  - [  -0.0020411000000000,  0.0036813100000000,  0.0002309700000000 ]  - [   0.0010570500000000, -0.0014466900000000,  0.0000031100000000 ]  - [   0.0109025900000000, -0.0064136800000000, -0.0109056200000000 ]  - [  -0.0042421800000000,  0.0008926500000000,  0.0003802000000000 ]  - [  -0.0019221100000000,  0.0022441000000000, -0.0003288100000000 ]  - [   0.0010187100000000, -0.0011113300000000,  0.0001365600000000 ]  - [  -0.0200410600000000,  0.0040432200000000,  0.0033168600000000 ]  - [  -0.0174663800000000, -0.0049224400000000, -0.0053116400000000 ]  - [   0.0020949300000000,  0.0007474200000000,  0.0005318100000000 ]  - [  -0.0007294600000000,  0.0008415000000000,  0.0001913600000000 ]  - [  -0.0044745400000000, -0.0009268200000000, -0.0050161300000000 ]  - [  -0.0041909100000000,  0.0000714600000000,  0.0067486200000000 ]  - [   0.0002720600000000,  0.0001120700000000,  0.0006349300000000 ]  - [   0.0003134300000000,  0.0007108600000000, -0.0000578500000000 ]  - [   0.0014499600000000,  0.0082843700000000,  0.0020952300000000 ]  - [  -0.0023498700000000, -0.0017764600000000, -0.0001769400000000 ]  - [  -0.0057183000000000,  0.0117258600000000, -0.0029828900000000 ]  - [  -0.0020775300000000, -0.0031663200000000,  0.0003693000000000 ]  - [   0.0012843200000000,  0.0030858300000000, -0.0031039000000000 ]  - [  -0.0013265300000000, -0.0010434900000000,  0.0006552600000000 ]  - [   0.0002559500000000,  0.0036331300000000,  0.0031606800000000 ]  - [  -0.0008033300000000, -0.0013464100000000, -0.0007857600000000 ]  - [   0.0000793500000000,  0.0001143800000000,  0.0002140700000000 ]  - [  -0.0001271100000000, -0.0001370100000000, -0.0003283100000000 ]  - [   0.0001289200000000, -0.0000591200000000, -0.0001634400000000 ]  - [  -0.0001137800000000, -0.0000308100000000, -0.0000450200000000 ]  - [   0.0000481800000000,  0.0000670500000000,  0.0000080500000000 ]  - [  -0.0000595700000000, -0.0000162700000000, -0.0001700900000000 ]  - 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