# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecaab424-4dea-42b3-9fe4-6fa7c1c51704/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 TlSbO3 / R-3 (148) / materials id 30058](https://mdr.nims.go.jp/datasets/e0327251-b805-4547-aba0-dabb602e5188)

## 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:  - [     2.677734650000003,     1.545991046666665,     7.150536896666659 ] # a  - [    -2.677734839999997,     1.545990706666665,     7.150536896666659 ] # b  - [     0.000000190000003,    -3.091981753333335,     7.150536896666659 ] # c  points:  - symbol: O  # 1    coordinates: [  0.829496650000000,  0.447821000000000,  0.065713750000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.447821010000000,  0.065713740000000,  0.829496650000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.065713750000000,  0.829496640000000,  0.447821010000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.170503350000000,  0.552179010000001,  0.934286260000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.934286260000000,  0.170503360000001,  0.552179000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.552179000000000,  0.934286270000001,  0.170503350000000 ]    mass: 15.999400  - symbol: Sb # 7    coordinates: [  0.833434170000000,  0.833434160000000,  0.833434170000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.166565830000000,  0.166565830000000,  0.166565830000000 ]    mass: 121.760000  - symbol: Tl # 9    coordinates: [  0.621743160000000,  0.621743170000001,  0.621743160000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.378256830000000,  0.378256840000000,  0.378256830000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.186724985589648,     0.107805736062876,     0.046616546162949 ] # a*  - [    -0.186724999278064,     0.107805713114649,     0.046616546162949 ] # b*  - [     0.000000013688416,    -0.215611449177525,     0.046616546162949 ] # c*unit_cell:  lattice:  - [     5.355469490000000,     0.000000340000000,     0.000000000000000 ] # a  - [    -2.677735030000000,     4.637972460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.451610689999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.715152850000000,  0.048630050000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333477210000000,  0.284847150000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.951369950000000,  0.666522790000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.951513810000000,  0.284703280000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.715296720000000,  0.666810540000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.333189460000000,  0.048486190000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.381819520000000,  0.381963380000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.000143870000000,  0.618180480000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.618036620000000,  0.999856130000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.618180480000000,  0.618036620000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.381963380000000,  0.000143870000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.999856130000000,  0.381819520000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.048486190000000,  0.715296720000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.666810540000000,  0.951513810000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.284703280000000,  0.333189460000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.284847150000000,  0.951369950000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.048630050000000,  0.333477210000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.666522790000000,  0.715152850000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Sb # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.166767500000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.166565830000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.500100830000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.499899170000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.833434170000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.833232500000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Tl # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.288409830000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.044923500000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.621743160000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.378256840000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.955076500000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.711590170000000 ]    mass: 204.383300    reduced_to: 26supercell:  lattice:  - [    10.710938980000000,     0.000000680000000,     0.000000000000000 ] # a  - [    -5.355470060000000,     9.275944920000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.451610689999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.357576425000000,  0.024315025000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.857576425000000,  0.024315025000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.357576425000000,  0.524315025000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.857576425000000,  0.524315025000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.166738605000000,  0.142423575000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666738605000000,  0.142423575000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.166738605000000,  0.642423575000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.666738605000000,  0.642423575000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.475684975000000,  0.333261395000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.975684975000000,  0.333261395000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.475684975000000,  0.833261395000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.975684975000000,  0.833261395000000,  0.114343800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.475756905000000,  0.142351640000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.975756905000000,  0.142351640000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.475756905000000,  0.642351640000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.975756905000000,  0.642351640000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.357648360000000,  0.333405270000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.857648360000000,  0.333405270000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.357648360000000,  0.833405270000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.857648360000000,  0.833405270000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.166594730000000,  0.024243095000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666594730000000,  0.024243095000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.166594730000000,  0.524243095000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.666594730000000,  0.524243095000000,  0.218989540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.190909760000000,  0.190981690000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.690909760000000,  0.190981690000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.190909760000000,  0.690981690000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.690909760000000,  0.690981690000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.000071935000000,  0.309090240000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.500071935000000,  0.309090240000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.000071935000000,  0.809090240000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.500071935000000,  0.809090240000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.309018310000000,  0.499928065000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.809018310000000,  0.499928065000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.309018310000000,  0.999928065000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.809018310000000,  0.999928065000000,  0.447677130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.309090240000000,  0.309018310000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.809090240000000,  0.309018310000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.309090240000000,  0.809018310000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.809090240000000,  0.809018310000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.190981690000000,  0.000071935000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.690981690000000,  0.000071935000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.190981690000000,  0.500071935000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.690981690000000,  0.500071935000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.499928065000000,  0.190909760000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.999928065000000,  0.190909760000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.499928065000000,  0.690909760000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.999928065000000,  0.690909760000000,  0.552322870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.024243095000000,  0.357648360000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.524243095000000,  0.357648360000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.024243095000000,  0.857648360000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.524243095000000,  0.857648360000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.333405270000000,  0.475756905000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.833405270000000,  0.475756905000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.333405270000000,  0.975756905000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.833405270000000,  0.975756905000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.142351640000000,  0.166594730000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.642351640000000,  0.166594730000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.142351640000000,  0.666594730000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.642351640000000,  0.666594730000000,  0.781010460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.142423575000000,  0.475684975000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.642423575000000,  0.475684975000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.142423575000000,  0.975684975000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.642423575000000,  0.975684975000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.024315025000000,  0.166738605000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.524315025000000,  0.166738605000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.024315025000000,  0.666738605000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.524315025000000,  0.666738605000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.333261395000000,  0.357576425000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.833261395000000,  0.357576425000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.333261395000000,  0.857576425000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.833261395000000,  0.857576425000000,  0.885656200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: Sb # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.166767500000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.166767500000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.166767500000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.166767500000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.166565830000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.166565830000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.166565830000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.166565830000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.500100830000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.500100830000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.500100830000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.500100830000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.499899170000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.499899170000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.499899170000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.499899170000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.833434170000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.833434170000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.833434170000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.833434170000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.833232500000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.833232500000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.833232500000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.833232500000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Tl # 97    coordinates: [  0.166666665000000,  0.333333335000000,  0.288409830000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.666666665000000,  0.333333335000000,  0.288409830000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 99    coordinates: [  0.166666665000000,  0.833333335000000,  0.288409830000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.666666665000000,  0.833333335000000,  0.288409830000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 101    coordinates: [  0.166666665000000,  0.333333335000000,  0.044923500000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 102    coordinates: [  0.666666665000000,  0.333333335000000,  0.044923500000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 103    coordinates: [  0.166666665000000,  0.833333335000000,  0.044923500000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 104    coordinates: [  0.666666665000000,  0.833333335000000,  0.044923500000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.621743160000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.621743160000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.621743160000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.621743160000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.378256840000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.378256840000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.378256840000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.378256840000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.955076500000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.955076500000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.955076500000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.955076500000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.711590170000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.711590170000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.711590170000000 ]    mass: 204.383300    reduced_to: 101  - symbol: Tl # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.711590170000000 ]    mass: 204.383300    reduced_to: 101born_effective_charge:- # 1 (O)  - [ -2.294939080000000,  0.149732770000000, -0.489572810000000 ]  - [  0.195942770000000, -2.091258990000000, -0.612975070000000 ]  - [ -0.406103410000000, -0.583051700000000, -1.837994820000000 ]- # 2 (O)  - [ -2.291860912134703, -0.197719951248807, -0.286065578652722 ]  - [ -0.151509950891642, -2.094337157865297,  0.730470026318033 ]  - [ -0.301885877934578,  0.643221718781922, -1.837994820000000 ]- # 3 (O)  - [ -1.992497113006508, -0.021327818441516,  0.775638388652722 ]  - [  0.024882180508211, -2.393700956993492, -0.117494956318034 ]  - [  0.707989287934578, -0.060170018781922, -1.837994820000000 ]- # 4 (O)  - [ -2.294939080000000,  0.149732770000000, -0.489572810000000 ]  - [  0.195942770000000, -2.091258990000000, -0.612975070000000 ]  - [ -0.406103410000000, -0.583051700000000, -1.837994820000000 ]- # 5 (O)  - [ -1.992497113006508, -0.021327818441516,  0.775638388652722 ]  - [  0.024882180508211, -2.393700956993492, -0.117494956318034 ]  - [  0.707989287934578, -0.060170018781922, -1.837994820000000 ]- # 6 (O)  - [ -2.291860912134703, -0.197719951248807, -0.286065578652722 ]  - [ -0.151509950891642, -2.094337157865297,  0.730470026318033 ]  - [ -0.301885877934578,  0.643221718781922, -1.837994820000000 ]- # 7 (Sb)  - [  4.972759570000000,  0.046800520000000, -0.000000000000000 ]  - [ -0.046800520000000,  4.972759570000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.396110160000000 ]- # 8 (Sb)  - [  4.972759570000000,  0.046800520000000, -0.000000000000000 ]  - [ -0.046800520000000,  4.972759570000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.396110160000000 ]- # 9 (Tl)  - [  1.606537530000000,  0.022514480000000,  0.000000000000000 ]  - [ -0.022514480000000,  1.606537540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.117874300000000 ]- # 10 (Tl)  - [  1.606537530000000,  0.022514480000000,  0.000000000000000 ]  - [ -0.022514480000000,  1.606537540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.117874300000000 ]dielectric_constant:  - [  4.568056660000000, -0.000001560000000,  0.000000000000000 ]  - [  0.000001560000000,  4.568056660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.361737700000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000006348650,  0.0000000000000000 ]  forces:  - [  -0.1513792600000000,  0.0406569800000000, -0.0346293500000000 ]  - [   0.0051392800000000, -0.0004481500000000,  0.0004671300000000 ]  - [   0.0008814300000000, -0.0028545200000000, -0.0004176500000000 ]  - [  -0.0003298800000000,  0.0011471800000000,  0.0000563300000000 ]  - [   0.0162223900000000, -0.0043929000000000, -0.0019746600000000 ]  - [   0.0167557200000000,  0.0064314500000000,  0.0042221200000000 ]  - [  -0.0022396500000000, -0.0005220900000000, -0.0012549100000000 ]  - [   0.0007281100000000, -0.0006598900000000,  0.0000658700000000 ]  - [  -0.0017779200000000, -0.0060556300000000, -0.0012538900000000 ]  - [   0.0025902700000000,  0.0017365700000000, -0.0002382400000000 ]  - [   0.0076311700000000, -0.0116705400000000,  0.0020382700000000 ]  - [   0.0018841100000000,  0.0028889200000000,  0.0002196800000000 ]  - [  -0.0084810400000000,  0.0076557900000000,  0.0108550300000000 ]  - [   0.0035623400000000, -0.0007135900000000, -0.0006103800000000 ]  - [   0.0015198500000000, -0.0019404400000000,  0.0002074800000000 ]  - [  -0.0006067900000000,  0.0008911600000000, -0.0003671600000000 ]  - [  -0.0000195900000000, -0.0032985600000000, -0.0027672900000000 ]  - [   0.0008923600000000,  0.0013197600000000,  0.0004478900000000 ]  - [  -0.0011203700000000, -0.0046820400000000,  0.0034919000000000 ]  - [   0.0014300800000000,  0.0009435700000000, -0.0008286700000000 ]  - [   0.0061099400000000,  0.0004913600000000, -0.0078266600000000 ]  - [   0.0049746200000000,  0.0003900500000000,  0.0041526600000000 ]  - [  -0.0002106800000000, -0.0006703300000000, -0.0003565900000000 ]  - [  -0.0002054100000000, -0.0000095700000000, -0.0007374600000000 ]  - [   0.0000096100000000,  0.0000145400000000,  0.0002110100000000 ]  - [   0.0001846200000000,  0.0001088300000000,  0.0004197500000000 ]  - [   0.0000486300000000,  0.0001394800000000,  0.0003012500000000 ]  - [   0.0001288400000000,  0.0000619400000000,  0.0003087600000000 ]  - [   0.0000338400000000, -0.0001175800000000,  0.0002385500000000 ]  - [  -0.0000205400000000, -0.0001331500000000,  0.0003779500000000 ]  - [  -0.0000651300000000, -0.0000128100000000,  0.0001893700000000 ]  - [   0.0000958000000000, -0.0002015100000000,  0.0004198200000000 ]  - [  -0.0001500200000000, -0.0000144000000000,  0.0003086700000000 ]  - [  -0.0000560800000000,  0.0001139500000000,  0.0003439100000000 ]  - [  -0.0002415800000000,  0.0000262200000000,  0.0003567300000000 ]  - [   0.0000691700000000,  0.0000444600000000,  0.0002045300000000 ]  - [  -0.0000544600000000,  0.0000030700000000, -0.0000398700000000 ]  - [   0.0000003100000000,  0.0000360500000000,  0.0000209200000000 ]  - [  -0.0000390700000000,  0.0000137200000000,  0.0000020900000000 ]  - [  -0.0000168100000000,  0.0000300300000000, -0.0000250700000000 ]  - [  -0.0000295200000000, -0.0000352900000000, -0.0000014700000000 ]  - [   0.0000377000000000, -0.0000367100000000, -0.0000470400000000 ]  - [  -0.0000070700000000, -0.0000479600000000, -0.0000169300000000 ]  - [  -0.0000036800000000, -0.0000200300000000, -0.0000064300000000 ]  - [   0.0000233600000000,  0.0000041700000000,  0.0000152900000000 ]  - [   0.0000387300000000,  0.0000203400000000, -0.0000426700000000 ]  - [   0.0000451100000000, -0.0000092800000000,  0.0000294100000000 ]  - [   0.0000178900000000,  0.0000476300000000, -0.0000589300000000 ]  - [   0.0001196700000000,  0.0000746600000000,  0.0002812700000000 ]  - [   0.0000406200000000,  0.0000360400000000,  0.0003278800000000 ]  - [   0.0001761600000000,  0.0000568600000000,  0.0003881000000000 ]  - [   0.0000006800000000, -0.0000297500000000,  0.0002304300000000 ]  - [   0.0000236700000000, -0.0001500500000000,  0.0004284700000000 ]  - [  -0.0000178400000000,  0.0000179800000000,  0.0002188400000000 ]  - [  -0.0000264000000000, -0.0001394900000000,  0.0003802200000000 ]  - [   0.0000118300000000, -0.0000680200000000,  0.0002155900000000 ]  - [   0.0000225700000000,  0.0000528600000000,  0.0002501400000000 ]  - [  -0.0001416200000000,  0.0000551700000000,  0.0003303700000000 ]  - [  -0.0001040000000000,  0.0000771600000000,  0.0003533300000000 ]  - [  -0.0001227300000000,  0.0000190400000000,  0.0003464900000000 ]  - [   0.0000664100000000, -0.0000141300000000, -0.0000066800000000 ]  - [  -0.0001667600000000,  0.0002006900000000, -0.0000400700000000 ]  - [   0.0002408700000000,  0.0000566400000000,  0.0002602100000000 ]  - [  -0.0002062200000000, -0.0000703900000000, -0.0003090500000000 ]  - [   0.0003462300000000, -0.0000031900000000, -0.0002394800000000 ]  - [  -0.0004387300000000, -0.0000372000000000,  0.0000646000000000 ]  - [   0.0002400000000000,  0.0002356500000000,  0.0002680200000000 ]  - [  -0.0002800300000000, -0.0002144800000000,  0.0000977000000000 ]  - [   0.0002367700000000, -0.0002322500000000,  0.0003018600000000 ]  - [  -0.0000544700000000,  0.0002322200000000, -0.0003397600000000 ]  - [  -0.0001650900000000, -0.0001212900000000,  0.0002235800000000 ]  - [   0.0001114400000000, -0.0000140900000000, -0.0002624600000000 ]  - [   0.0433457200000000, -0.0213956100000000, -0.0149282200000000 ]  - [  -0.0117889800000000, -0.0006080500000000, -0.0060241500000000 ]  - [   0.0025267300000000,  0.0101635500000000, -0.0019600600000000 ]  - [  -0.0003538100000000, -0.0030578000000000,  0.0009407300000000 ]  - [  -0.0120029700000000, -0.0060265400000000,  0.0024682400000000 ]  - [   0.0726061400000000, -0.0081871800000000,  0.0376640500000000 ]  - [   0.0008523800000000, -0.0018854800000000,  0.0005672900000000 ]  - [  -0.0025167800000000,  0.0044237300000000,  0.0028568800000000 ]  - [   0.0000019400000000,  0.0000770700000000, -0.0005203900000000 ]  - [   0.0000132300000000, -0.0000562600000000, -0.0006984400000000 ]  - [   0.0001082500000000,  0.0000533600000000, -0.0005436100000000 ]  - [  -0.0001101500000000, -0.0000843700000000, -0.0006131200000000 ]  - [   0.0001372400000000,  0.0000013500000000,  0.0000534400000000 ]  - [  -0.0001552100000000,  0.0000462300000000,  0.0000600900000000 ]  - [   0.0000582800000000,  0.0000773300000000,  0.0000323200000000 ]  - [  -0.0000463400000000, -0.0001038000000000,  0.0000641400000000 ]  - [  -0.0004362500000000,  0.0000366500000000, -0.0005603700000000 ]  - [   0.0003860300000000,  0.0001042300000000, -0.0004918900000000 ]  - [  -0.0000934100000000, -0.0004241800000000, -0.0006520400000000 ]  - [   0.0002154100000000,  0.0001446500000000, -0.0006366900000000 ]  - [  -0.0002947600000000, -0.0002360400000000, -0.0000270600000000 ]  - [   0.0002330400000000,  0.0000744400000000,  0.0002556300000000 ]  - [   0.0000388100000000, -0.0000089100000000, -0.0003863100000000 ]  - [   0.0000509100000000,  0.0003019000000000,  0.0003092900000000 ]  - [  -0.0004462700000000,  0.0008599700000000, -0.0001915300000000 ]  - [  -0.0003671900000000, -0.0013636100000000, -0.0012976300000000 ]  - [   0.0023497600000000, -0.0014545200000000,  0.0001385900000000 ]  - [  -0.0011777500000000,  0.0003298300000000, -0.0010399000000000 ]  - [  -0.0015267200000000,  0.0023621100000000, -0.0002072000000000 ]  - [   0.0015874700000000, -0.0029596600000000,  0.0019584400000000 ]  - [   0.0055386900000000,  0.0018199000000000,  0.0036164800000000 ]  - [  -0.0026325200000000,  0.0003963400000000,  0.0019970300000000 ]  - [   0.0000006300000000, -0.0000022900000000, -0.0006988500000000 ]  - [  -0.0000037500000000,  0.0000047400000000, -0.0007185400000000 ]  - [  -0.0000020300000000, -0.0000104600000000, -0.0007063500000000 ]  - [   0.0000025300000000,  0.0000071700000000, -0.0007205700000000 ]  - [  -0.0000841400000000, -0.0000526200000000,  0.0007582600000000 ]  - [   0.0000311400000000,  0.0000700900000000,  0.0000210800000000 ]  - [  -0.0000839200000000, -0.0000723800000000,  0.0003729600000000 ]  - [   0.0000855100000000,  0.0000297500000000,  0.0003394000000000 ]  - [   0.0003444400000000,  0.0001342000000000, -0.0012675600000000 ]  - [  -0.0002824900000000, -0.0002021500000000,  0.0000227200000000 ]  - [   0.0004421800000000,  0.0002040900000000, -0.0007321700000000 ]  - [  -0.0004685600000000, -0.0002240900000000, -0.0006478700000000 ]  - [  -0.0000069500000000,  0.0000082600000000,  0.0003668400000000 ]  - [   0.0000052000000000, -0.0000102800000000,  0.0004121400000000 ]  - [   0.0000096400000000,  0.0000209600000000,  0.0003677200000000 ]  - [  -0.0000040800000000, -0.0000165300000000,  0.0003861400000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000006348650,  0.0000000000000000 ]  forces:  - [   0.1480444200000000, -0.0411839600000000,  0.0307674000000000 ]  - [  -0.0050328400000000,  0.0004332400000000, -0.0001645400000000 ]  - [  -0.0007687900000000,  0.0028300600000000,  0.0007181900000000 ]  - [   0.0004223000000000, -0.0011454500000000,  0.0002420000000000 ]  - [  -0.0165394400000000,  0.0044361100000000,  0.0022653300000000 ]  - [  -0.0164956900000000, -0.0063346300000000, -0.0039109500000000 ]  - [   0.0021754200000000,  0.0004443300000000,  0.0015546000000000 ]  - [  -0.0007803400000000,  0.0005562700000000,  0.0002415700000000 ]  - [   0.0017811100000000,  0.0060860500000000,  0.0015233700000000 ]  - [  -0.0026218700000000, -0.0016183000000000,  0.0005417300000000 ]  - [  -0.0075183000000000,  0.0115452800000000, -0.0017401300000000 ]  - [  -0.0019485400000000, -0.0028395600000000,  0.0000815100000000 ]  - [   0.0082168400000000, -0.0076600200000000, -0.0112525200000000 ]  - [  -0.0036716100000000,  0.0007305800000000,  0.0002878800000000 ]  - [  -0.0016168500000000,  0.0019423700000000, -0.0005328100000000 ]  - [   0.0005007600000000, -0.0008780800000000,  0.0000395900000000 ]  - [   0.0000821200000000,  0.0031835600000000,  0.0024111500000000 ]  - [  -0.0008591700000000, -0.0014006000000000, -0.0007609500000000 ]  - [   0.0011067400000000,  0.0045575500000000, -0.0037865700000000 ]  - [  -0.0013887700000000, -0.0010511600000000,  0.0004972500000000 ]  - [  -0.0060870300000000, -0.0004220400000000,  0.0076078500000000 ]  - [  -0.0049420000000000, -0.0003066300000000, -0.0044784900000000 ]  - [   0.0002762900000000,  0.0007570800000000,  0.0000241800000000 ]  - [   0.0002700500000000,  0.0000834800000000,  0.0004070700000000 ]  - [   0.0001123800000000,  0.0000406900000000,  0.0001091400000000 ]  - [  -0.0000630700000000, -0.0000543800000000, -0.0001019100000000 ]  - [   0.0000737100000000, -0.0000875300000000,  0.0000170600000000 ]  - [  -0.0000074400000000, -0.0000080900000000,  0.0000114100000000 ]  - [  -0.0000481300000000, -0.0000141600000000,  0.0000812100000000 ]  - [   0.0000071100000000,  0.0000004600000000, -0.0000590100000000 ]  - 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