# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88464dd3-5dfa-45c2-b862-9b0cb267e47f/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 K4LiIO6 / Pbca (61) / materials id 558483](https://mdr.nims.go.jp/datasets/2b63d3c3-cf1e-44bf-98a1-b42cabbc7cdf)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.038572900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.301377450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.318324740000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.881874430000000,  0.907600260000000,  0.190336420000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.881874430000000,  0.592399740000000,  0.690336420000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.063067270000000,  0.057619360000000,  0.390788970000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.936932730000000,  0.557619360000000,  0.109211030000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.793321110000000,  0.310578590000000,  0.810585460000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.834878240000000,  0.478228340000000,  0.436973010000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.063067270000000,  0.442380640000000,  0.890788970000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.563067270000000,  0.442380640000000,  0.609211030000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.436932730000000,  0.557619360000000,  0.390788970000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.381874430000000,  0.592399740000000,  0.809663580000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.165121760000000,  0.521771660000000,  0.563026990000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.293321110000000,  0.310578590000000,  0.689414540000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.206678890000000,  0.689421410000000,  0.189414540000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.206678890000000,  0.810578590000000,  0.689414540000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.436932730000000,  0.942380640000000,  0.890788970000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.165121760000000,  0.978228340000000,  0.063026990000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.706678890000000,  0.810578590000000,  0.810585460000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.563067270000000,  0.057619360000000,  0.109211030000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.618125570000000,  0.092399740000000,  0.690336420000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.334878240000000,  0.021771660000000,  0.563026990000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.706678890000000,  0.689421410000000,  0.310585460000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.793321110000000,  0.189421410000000,  0.310585460000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.665121760000000,  0.521771660000000,  0.936973010000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.118125570000000,  0.092399740000000,  0.809663580000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.618125570000000,  0.407600260000000,  0.190336420000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.936932730000000,  0.942380640000000,  0.609211030000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.334878240000000,  0.478228340000000,  0.063026990000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.293321110000000,  0.189421410000000,  0.189414540000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.118125570000000,  0.407600260000000,  0.309663580000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.381874430000000,  0.907600260000000,  0.309663580000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.834878240000000,  0.021771660000000,  0.936973010000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.665121760000000,  0.978228340000000,  0.436973010000000 ]    mass: 39.098300  - symbol: Li # 33    coordinates: [  0.801504280000000,  0.751875480000000,  0.009607790000000 ]    mass: 6.941000  - symbol: Li # 34    coordinates: [  0.198495720000000,  0.248124520000000,  0.990392210000000 ]    mass: 6.941000  - symbol: Li # 35    coordinates: [  0.198495720000000,  0.251875480000000,  0.490392210000000 ]    mass: 6.941000  - symbol: Li # 36    coordinates: [  0.801504280000000,  0.748124520000000,  0.509607790000000 ]    mass: 6.941000  - symbol: Li # 37    coordinates: [  0.698495720000000,  0.251875480000000,  0.009607790000000 ]    mass: 6.941000  - symbol: Li # 38    coordinates: [  0.301504280000000,  0.751875480000000,  0.490392210000000 ]    mass: 6.941000  - symbol: Li # 39    coordinates: [  0.698495720000000,  0.248124520000000,  0.509607790000000 ]    mass: 6.941000  - symbol: Li # 40    coordinates: [  0.301504280000000,  0.748124520000000,  0.990392210000000 ]    mass: 6.941000  - symbol: I  # 41    coordinates: [  0.546158920000000,  0.755069050000000,  0.101588450000000 ]    mass: 126.904470  - symbol: I  # 42    coordinates: [  0.046158920000000,  0.744930950000000,  0.898411550000000 ]    mass: 126.904470  - symbol: I  # 43    coordinates: [  0.453841080000000,  0.244930950000000,  0.898411550000000 ]    mass: 126.904470  - symbol: I  # 44    coordinates: [  0.546158920000000,  0.744930950000000,  0.601588450000000 ]    mass: 126.904470  - symbol: I  # 45    coordinates: [  0.953841080000000,  0.244930950000000,  0.601588450000000 ]    mass: 126.904470  - symbol: I  # 46    coordinates: [  0.046158920000000,  0.755069050000000,  0.398411550000000 ]    mass: 126.904470  - symbol: I  # 47    coordinates: [  0.953841080000000,  0.255069050000000,  0.101588450000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.453841080000000,  0.255069050000000,  0.398411550000000 ]    mass: 126.904470  - symbol: O  # 49    coordinates: [  0.613039610000000,  0.150525410000000,  0.905451070000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.797425670000000,  0.158410350000000,  0.104475570000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.528677420000000,  0.168059630000000,  0.508999160000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.028677420000000,  0.331940370000000,  0.491000840000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.641106270000000,  0.647687040000000,  0.506581910000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.471322580000000,  0.668059630000000,  0.991000840000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.971322580000000,  0.831940370000000,  0.008999160000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.702574330000000,  0.841589650000000,  0.604475570000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.886960390000000,  0.849474590000000,  0.405451070000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.113039610000000,  0.349474590000000,  0.094548930000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.390215230000000,  0.354851470000000,  0.294259800000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.358893730000000,  0.352312960000000,  0.493418090000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.202574330000000,  0.658410350000000,  0.395524430000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.532127210000000,  0.350397310000000,  0.804480410000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.297425670000000,  0.158410350000000,  0.395524430000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.609784770000000,  0.645148530000000,  0.705740200000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.702574330000000,  0.658410350000000,  0.104475570000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.858893730000000,  0.352312960000000,  0.006581910000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.609784770000000,  0.854851470000000,  0.205740200000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.613039610000000,  0.349474590000000,  0.405451070000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.386960390000000,  0.650525410000000,  0.594548930000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.471322580000000,  0.831940370000000,  0.491000840000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.109784770000000,  0.854851470000000,  0.294259800000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.797425670000000,  0.341589650000000,  0.604475570000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.967872790000000,  0.850397310000000,  0.804480410000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.890215230000000,  0.354851470000000,  0.205740200000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.967872790000000,  0.649602690000000,  0.304480410000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.886960390000000,  0.650525410000000,  0.905451070000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.141106270000000,  0.852312960000000,  0.493418090000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.890215230000000,  0.145148530000000,  0.705740200000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.297425670000000,  0.341589650000000,  0.895524430000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.028677420000000,  0.168059630000000,  0.991000840000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.109784770000000,  0.645148530000000,  0.794259800000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.532127210000000,  0.149602690000000,  0.304480410000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.467872790000000,  0.850397310000000,  0.695519590000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.032127210000000,  0.149602690000000,  0.195519590000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.386960390000000,  0.849474590000000,  0.094548930000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.971322580000000,  0.668059630000000,  0.508999160000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.032127210000000,  0.350397310000000,  0.695519590000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.467872790000000,  0.649602690000000,  0.195519590000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.528677420000000,  0.331940370000000,  0.008999160000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.202574330000000,  0.841589650000000,  0.895524430000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.141106270000000,  0.647687040000000,  0.993418090000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.858893730000000,  0.147687040000000,  0.506581910000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.358893730000000,  0.147687040000000,  0.993418090000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.113039610000000,  0.150525410000000,  0.594548930000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.390215230000000,  0.145148530000000,  0.794259800000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.641106270000000,  0.852312960000000,  0.006581910000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.099615753151526,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.088484789082060,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.075084518475257 ] # c*unit_cell:  lattice:  - [    10.038572900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.301377450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.318324740000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.881874430000000,  0.907600260000000,  0.190336420000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.881874430000000,  0.592399740000000,  0.690336420000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.063067270000000,  0.057619360000000,  0.390788970000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.936932730000000,  0.557619360000000,  0.109211030000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.793321110000000,  0.310578590000000,  0.810585460000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.834878240000000,  0.478228340000000,  0.436973010000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.063067270000000,  0.442380640000000,  0.890788970000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.563067270000000,  0.442380640000000,  0.609211030000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.436932730000000,  0.557619360000000,  0.390788970000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.381874430000000,  0.592399740000000,  0.809663580000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.165121760000000,  0.521771660000000,  0.563026990000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.293321110000000,  0.310578590000000,  0.689414540000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.206678890000000,  0.689421410000000,  0.189414540000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.206678890000000,  0.810578590000000,  0.689414540000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.436932730000000,  0.942380640000000,  0.890788970000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.165121760000000,  0.978228340000000,  0.063026990000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.706678890000000,  0.810578590000000,  0.810585460000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.563067270000000,  0.057619360000000,  0.109211030000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.618125570000000,  0.092399740000000,  0.690336420000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.334878240000000,  0.021771660000000,  0.563026990000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.706678890000000,  0.689421410000000,  0.310585460000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.793321110000000,  0.189421410000000,  0.310585460000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.665121760000000,  0.521771660000000,  0.936973010000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.118125570000000,  0.092399740000000,  0.809663580000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.618125570000000,  0.407600260000000,  0.190336420000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.936932730000000,  0.942380640000000,  0.609211030000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.334878240000000,  0.478228340000000,  0.063026990000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.293321110000000,  0.189421410000000,  0.189414540000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.118125570000000,  0.407600260000000,  0.309663580000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.381874430000000,  0.907600260000000,  0.309663580000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.834878240000000,  0.021771660000000,  0.936973010000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.665121760000000,  0.978228340000000,  0.436973010000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Li # 33    coordinates: [  0.801504280000000,  0.751875480000000,  0.009607790000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.198495720000000,  0.248124520000000,  0.990392210000000 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 35    coordinates: [  0.198495720000000,  0.251875480000000,  0.490392210000000 ]    mass: 6.941000    reduced_to: 35  - symbol: Li # 36    coordinates: [  0.801504280000000,  0.748124520000000,  0.509607790000000 ]    mass: 6.941000    reduced_to: 36  - symbol: Li # 37    coordinates: [  0.698495720000000,  0.251875480000000,  0.009607790000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.301504280000000,  0.751875480000000,  0.490392210000000 ]    mass: 6.941000    reduced_to: 38  - symbol: Li # 39    coordinates: [  0.698495720000000,  0.248124520000000,  0.509607790000000 ]    mass: 6.941000    reduced_to: 39  - symbol: Li # 40    coordinates: [  0.301504280000000,  0.748124520000000,  0.990392210000000 ]    mass: 6.941000    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.546158920000000,  0.755069050000000,  0.101588450000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.046158920000000,  0.744930950000000,  0.898411550000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.453841080000000,  0.244930950000000,  0.898411550000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.546158920000000,  0.744930950000000,  0.601588450000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.953841080000000,  0.244930950000000,  0.601588450000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.046158920000000,  0.755069050000000,  0.398411550000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.953841080000000,  0.255069050000000,  0.101588450000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.453841080000000,  0.255069050000000,  0.398411550000000 ]    mass: 126.904470    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.613039610000000,  0.150525410000000,  0.905451070000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.797425670000000,  0.158410350000000,  0.104475570000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.528677420000000,  0.168059630000000,  0.508999160000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.028677420000000,  0.331940370000000,  0.491000840000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.641106270000000,  0.647687040000000,  0.506581910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.471322580000000,  0.668059630000000,  0.991000840000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.971322580000000,  0.831940370000000,  0.008999160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.702574330000000,  0.841589650000000,  0.604475570000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.886960390000000,  0.849474590000000,  0.405451070000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.113039610000000,  0.349474590000000,  0.094548930000000 ]    mass: 15.999400    reduced_to: 58  - 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symbol: O  # 91    coordinates: [  0.141106270000000,  0.647687040000000,  0.993418090000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.858893730000000,  0.147687040000000,  0.506581910000000 ]    mass: 15.999400    reduced_to: 92  - symbol: O  # 93    coordinates: [  0.358893730000000,  0.147687040000000,  0.993418090000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.113039610000000,  0.150525410000000,  0.594548930000000 ]    mass: 15.999400    reduced_to: 94  - symbol: O  # 95    coordinates: [  0.390215230000000,  0.145148530000000,  0.794259800000000 ]    mass: 15.999400    reduced_to: 95  - symbol: O  # 96    coordinates: [  0.641106270000000,  0.852312960000000,  0.006581910000000 ]    mass: 15.999400    reduced_to: 96supercell:  lattice:  - [    10.038572900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.301377450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.318324740000000 ] # c  points:  - 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symbol: Li # 33    coordinates: [  0.801504280000000,  0.751875480000000,  0.009607790000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.198495720000000,  0.248124520000000,  0.990392210000000 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 35    coordinates: [  0.198495720000000,  0.251875480000000,  0.490392210000000 ]    mass: 6.941000    reduced_to: 35  - symbol: Li # 36    coordinates: [  0.801504280000000,  0.748124520000000,  0.509607790000000 ]    mass: 6.941000    reduced_to: 36  - symbol: Li # 37    coordinates: [  0.698495720000000,  0.251875480000000,  0.009607790000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.301504280000000,  0.751875480000000,  0.490392210000000 ]    mass: 6.941000    reduced_to: 38  - symbol: Li # 39    coordinates: [  0.698495720000000,  0.248124520000000,  0.509607790000000 ]    mass: 6.941000    reduced_to: 39  - symbol: Li # 40    coordinates: [  0.301504280000000,  0.748124520000000,  0.990392210000000 ]    mass: 6.941000    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.546158920000000,  0.755069050000000,  0.101588450000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.046158920000000,  0.744930950000000,  0.898411550000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.453841080000000,  0.244930950000000,  0.898411550000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.546158920000000,  0.744930950000000,  0.601588450000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.953841080000000,  0.244930950000000,  0.601588450000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.046158920000000,  0.755069050000000,  0.398411550000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.953841080000000,  0.255069050000000,  0.101588450000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.453841080000000,  0.255069050000000,  0.398411550000000 ]    mass: 126.904470    reduced_to: 48  - 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