# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66ccea4a-ae6f-486b-ac58-e579198d7953/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 La2Th3O9 / I-4m2 (119) / materials id 673677](https://mdr.nims.go.jp/datasets/a057495b-2cc2-471f-bd0a-0a14db113ec3)

## 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: "I-4m2"  number: 119  Hall_symbol: "I -4 -2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.972826855000000,     1.972826855000000,    14.082458434999999 ] # a  - [     1.972826855000000,    -1.972826855000000,    14.082458434999999 ] # b  - [     1.972826855000000,     1.972826855000000,   -14.082458434999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.056391600000000,  0.556391600000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.443608400000000,  0.943608400000000,  0.500000000000000 ]    mass: 138.905470  - symbol: Th # 3    coordinates: [  0.848639940000000,  0.348639940000000,  0.500000000000000 ]    mass: 232.038060  - symbol: Th # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 232.038060  - symbol: Th # 5    coordinates: [  0.651360060000000,  0.151360060000000,  0.500000000000000 ]    mass: 232.038060  - symbol: O  # 6    coordinates: [  0.894105090000000,  0.894105090000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.301600450000000,  0.301600450000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.698399550000000,  0.698399550000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.105894910000000,  0.105894910000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.597930370000000,  0.597930370000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.402069630000000,  0.402069630000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.797042690000000,  0.797042690000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.202957310000000,  0.202957310000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.253443427502410,     0.035505164265731 ] # a*  - [     0.253443427502410,     0.000000000000000,     0.035505164265731 ] # b*  - [     0.253443427502410,     0.253443427502410,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.945653710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.945653710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.164916869999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.056391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.443608400000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.556391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.943608400000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Th # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.348639940000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 6  - symbol: Th # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.151360060000000 ]    mass: 232.038060    reduced_to: 7  - symbol: Th # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.848639940000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 6  - symbol: Th # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.651360060000000 ]    mass: 232.038060    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.394105090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.301600450000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.198399550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.105894910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.097930370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.402069630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.297042690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.202957310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.894105090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.801600450000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.698399550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.605894910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.597930370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.902069630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.797042690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.702957310000000 ]    mass: 15.999400    reduced_to: 19supercell:  lattice:  - [     7.891307420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.891307420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.164916869999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.056391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.056391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.056391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.056391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.443608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.443608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.443608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.443608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.556391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.556391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.556391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.556391600000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.943608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.943608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.943608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.943608400000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Th # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.348639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.348639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.348639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.348639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.151360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: Th # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.151360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: Th # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.151360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: Th # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.151360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: Th # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.848639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.848639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.848639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.848639940000000 ]    mass: 232.038060    reduced_to: 17  - symbol: Th # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 21  - symbol: Th # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.651360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: Th # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.651360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: Th # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.651360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: Th # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.651360060000000 ]    mass: 232.038060    reduced_to: 25  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.394105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.394105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.394105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.394105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.301600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.301600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.301600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.301600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.198399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.198399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.198399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.198399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.105894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.105894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.105894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.105894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.097930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.097930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.097930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.097930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.402069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.402069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.402069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.402069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.297042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.297042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.297042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.297042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.202957310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.202957310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.202957310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.202957310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.894105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.894105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.894105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.894105090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.801600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 82    coordinates: [  0.750000000000000,  0.250000000000000,  0.801600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.801600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.801600450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.698399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.698399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.698399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.698399550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.605894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.605894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.605894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.605894910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.597930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.597930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.597930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.597930370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.902069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.902069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.902069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.902069630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.797042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.797042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.797042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.797042690000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 109    coordinates: [  0.250000000000000,  0.250000000000000,  0.702957310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 110    coordinates: [  0.750000000000000,  0.250000000000000,  0.702957310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 111    coordinates: [  0.250000000000000,  0.750000000000000,  0.702957310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 112    coordinates: [  0.750000000000000,  0.750000000000000,  0.702957310000000 ]    mass: 15.999400    reduced_to: 73born_effective_charge:- # 1 (La)  - [  4.448713830000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.787173060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.941115030000001 ]- # 2 (La)  - [  3.787173060000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.448713830000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.941115030000001 ]- # 3 (Th)  - [  5.583126080000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  5.259432900000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  5.075297890000000 ]- # 4 (Th)  - [  5.428394440000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  5.428394440000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  5.114462360000000 ]- # 5 (Th)  - [  5.259432900000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  5.583126080000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  5.075297890000000 ]- # 6 (O)  - [ -3.093455120000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.530095610000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.518086440000000 ]- # 7 (O)  - [ -2.529421080000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.898360620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.547586800000000 ]- # 8 (O)  - [ -2.898360620000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.529421080000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.547586800000000 ]- # 9 (O)  - [ -2.530095610000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -3.093455120000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.518086440000000 ]- # 10 (O)  - [ -2.417714710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.167215950000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.342856680000000 ]- # 11 (O)  - [ -2.443307600000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.443307600000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -3.226885630000000 ]- # 12 (O)  - 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