# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1a5b3f8-9f8f-41f4-b8a8-00e1bd9e8e52/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 Ba3In(BO3)3 / R-3 (148) / materials id 866313](https://mdr.nims.go.jp/datasets/db70ea55-9927-497d-b51b-dd72931d5a6e)

## 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: "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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.362404700000006,     3.673336069999996,     3.137462273333330 ] # a  - [    -6.362404699999993,     3.673336069999996,     3.137462273333330 ] # b  - [     0.000000000000006,    -7.346672140000003,     3.137462273333330 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.665472680000000,  0.156212510000002,  0.763457270000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.156212520000000,  0.763457260000002,  0.665472680000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.763457270000000,  0.665472670000002,  0.156212520000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.334527320000000,  0.843787490000001,  0.236542730000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.843787480000000,  0.236542740000001,  0.334527320000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.236542730000000,  0.334527330000001,  0.843787480000000 ]    mass: 137.327000  - symbol: In # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 114.818000  - symbol: B  # 9    coordinates: [  0.209796490000000,  0.134134210000001,  0.451236010000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.134134210000000,  0.451236010000001,  0.209796490000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.451236010000000,  0.209796490000001,  0.134134210000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.790203510000000,  0.865865790000002,  0.548763990000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.865865790000000,  0.548763990000002,  0.790203510000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.548763990000000,  0.790203510000002,  0.865865790000000 ]    mass: 10.811000  - symbol: O  # 15    coordinates: [  0.236085970000000,  0.323957140000001,  0.501636910000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.323957150000000,  0.501636900000001,  0.236085970000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.501636910000000,  0.236085960000001,  0.323957150000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.763914030000000,  0.676042860000002,  0.498363090000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.676042850000000,  0.498363100000002,  0.763914030000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.498363090000000,  0.763914040000002,  0.676042850000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.303231290000000,  0.067585350000001,  0.573081610000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.067585360000000,  0.573081600000001,  0.303231290000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.573081610000000,  0.303231280000001,  0.067585360000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.696768710000000,  0.932414650000002,  0.426918390000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.932414640000000,  0.426918400000002,  0.696768710000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.426918390000000,  0.696768720000002,  0.932414640000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.069200730000000,  0.005643970000000,  0.282630920000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.005643960000000,  0.282630930000000,  0.069200730000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.282630920000000,  0.069200740000000,  0.005643960000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.930799270000000,  0.994356030000003,  0.717369080000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.994356040000000,  0.717369070000003,  0.930799270000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.717369080000000,  0.930799260000002,  0.994356040000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.078586638790833,     0.045372017014133,     0.106242977379036 ] # a*  - [    -0.078586638790833,     0.045372017014133,     0.106242977379037 ] # b*  - [     0.000000000000000,    -0.090744034028265,     0.106242977379036 ] # c*unit_cell:  lattice:  - [    12.724809400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.362404700000000,    11.020008210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.412386820000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.137091860000000,  0.764923550000000,  0.528380820000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.627831700000000,  0.862908140000000,  0.528380820000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.235076450000000,  0.372168300000000,  0.528380820000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.862908140000000,  0.235076450000000,  0.471619180000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.372168300000000,  0.137091860000000,  0.471619180000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.764923550000000,  0.627831700000000,  0.471619180000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.803758530000000,  0.098256880000000,  0.861714150000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.294498360000000,  0.196241470000000,  0.861714150000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.901743120000000,  0.705501640000000,  0.861714150000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.529574810000000,  0.568409790000000,  0.804952510000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 11    coordinates: [  0.038834970000000,  0.470425190000000,  0.804952510000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.431590210000000,  0.961165030000000,  0.804952510000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 13    coordinates: [  0.470425190000000,  0.431590210000000,  0.195047490000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.961165030000000,  0.529574810000000,  0.195047490000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 15    coordinates: [  0.568409790000000,  0.038834970000000,  0.195047490000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 16    coordinates: [  0.196241470000000,  0.901743120000000,  0.138285850000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 17    coordinates: [  0.705501640000000,  0.803758530000000,  0.138285850000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 18    coordinates: [  0.098256880000000,  0.294498360000000,  0.138285850000000 ]    mass: 137.327000    reduced_to: 6  - symbol: In # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 20  - symbol: B  # 25    coordinates: [  0.944740920000000,  0.813819560000000,  0.265055570000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.869078640000000,  0.055259080000000,  0.265055570000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.186180440000000,  0.130921360000000,  0.265055570000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.055259080000000,  0.186180440000000,  0.734944430000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.130921360000000,  0.944740920000000,  0.734944430000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.813819560000000,  0.869078640000000,  0.734944430000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.611407590000000,  0.147152890000000,  0.598388900000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 32    coordinates: [  0.535745300000000,  0.388592410000000,  0.598388900000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 33    coordinates: [  0.852847110000000,  0.464254700000000,  0.598388900000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 34    coordinates: [  0.721925750000000,  0.519513780000000,  0.068277760000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 35    coordinates: [  0.797588030000000,  0.278074250000000,  0.068277760000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 36    coordinates: [  0.480486220000000,  0.202411970000000,  0.068277760000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 37    coordinates: [  0.278074250000000,  0.480486220000000,  0.931722240000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.202411970000000,  0.721925750000000,  0.931722240000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 39    coordinates: [  0.519513780000000,  0.797588030000000,  0.931722240000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.388592410000000,  0.852847110000000,  0.401611100000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 41    coordinates: [  0.464254700000000,  0.611407590000000,  0.401611100000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 42    coordinates: [  0.147152890000000,  0.535745300000000,  0.401611100000000 ]    mass: 10.811000    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.882192630000000,  0.852256430000000,  0.353893340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.970063810000000,  0.117807370000000,  0.353893340000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.147743570000000,  0.029936190000000,  0.353893340000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.117807370000000,  0.147743570000000,  0.646106660000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.029936190000000,  0.882192630000000,  0.646106660000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.852256430000000,  0.970063810000000,  0.646106660000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.988598540000000,  0.741551140000000,  0.314632750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.752952610000000,  0.011401460000000,  0.314632750000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.258448860000000,  0.247047390000000,  0.314632750000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.011401460000000,  0.258448860000000,  0.685367250000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.247047390000000,  0.988598540000000,  0.685367250000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.741551140000000,  0.752952610000000,  0.685367250000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.950042190000000,  0.836527620000000,  0.119158540000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.886485420000000,  0.049957810000000,  0.119158540000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.163472380000000,  0.113514580000000,  0.119158540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.049957810000000,  0.163472380000000,  0.880841460000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.113514580000000,  0.950042190000000,  0.880841460000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.836527620000000,  0.886485420000000,  0.880841460000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.548859290000000,  0.185589760000000,  0.687226680000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.636730480000000,  0.451140710000000,  0.687226680000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.814410240000000,  0.363269520000000,  0.687226680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.784474040000000,  0.481076900000000,  0.979439990000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 65    coordinates: [  0.696602850000000,  0.215525960000000,  0.979439990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 66    coordinates: [  0.518923100000000,  0.303397150000000,  0.979439990000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 67    coordinates: [  0.655265200000000,  0.074884470000000,  0.647966080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.419619280000000,  0.344734800000000,  0.647966080000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 69    coordinates: [  0.925115530000000,  0.580380720000000,  0.647966080000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 70    coordinates: [  0.678068130000000,  0.591782200000000,  0.018700590000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 71    coordinates: [  0.913714060000000,  0.321931870000000,  0.018700590000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 72    coordinates: [  0.408217800000000,  0.086285940000000,  0.018700590000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 73    coordinates: [  0.616708860000000,  0.169860960000000,  0.452491880000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.553152090000000,  0.383291140000000,  0.452491880000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 75    coordinates: [  0.830139040000000,  0.446847910000000,  0.452491880000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 76    coordinates: [  0.716624480000000,  0.496805710000000,  0.214174790000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 77    coordinates: [  0.780181240000000,  0.283375520000000,  0.214174790000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 78    coordinates: [  0.503194290000000,  0.219818760000000,  0.214174790000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 79    coordinates: [  0.215525960000000,  0.518923100000000,  0.020560010000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.303397150000000,  0.784474040000000,  0.020560010000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 81    coordinates: [  0.481076900000000,  0.696602850000000,  0.020560010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 82    coordinates: [  0.451140710000000,  0.814410240000000,  0.312773320000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 83    coordinates: [  0.363269520000000,  0.548859290000000,  0.312773320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 84    coordinates: [  0.185589760000000,  0.636730480000000,  0.312773320000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 85    coordinates: [  0.321931870000000,  0.408217800000000,  0.981299410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.086285940000000,  0.678068130000000,  0.981299410000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 87    coordinates: [  0.591782200000000,  0.913714060000000,  0.981299410000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 88    coordinates: [  0.344734800000000,  0.925115530000000,  0.352033920000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 89    coordinates: [  0.580380720000000,  0.655265200000000,  0.352033920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 90    coordinates: [  0.074884470000000,  0.419619280000000,  0.352033920000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 91    coordinates: [  0.283375520000000,  0.503194290000000,  0.785825210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.219818760000000,  0.716624480000000,  0.785825210000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 93    coordinates: [  0.496805710000000,  0.780181240000000,  0.785825210000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 94    coordinates: [  0.383291140000000,  0.830139040000000,  0.547508120000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 95    coordinates: [  0.446847910000000,  0.616708860000000,  0.547508120000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 96    coordinates: [  0.169860960000000,  0.553152090000000,  0.547508120000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    12.724809400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.362404700000000,    11.020008210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.412386820000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.137091860000000,  0.764923550000000,  0.528380820000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.627831700000000,  0.862908140000000,  0.528380820000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.235076450000000,  0.372168300000000,  0.528380820000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.862908140000000,  0.235076450000000,  0.471619180000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.372168300000000,  0.137091860000000,  0.471619180000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.764923550000000,  0.627831700000000,  0.471619180000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.803758530000000,  0.098256880000000,  0.861714150000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.294498360000000,  0.196241470000000,  0.861714150000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.901743120000000,  0.705501640000000,  0.861714150000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.529574810000000,  0.568409790000000,  0.804952510000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 11    coordinates: [  0.038834970000000,  0.470425190000000,  0.804952510000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.431590210000000,  0.961165030000000,  0.804952510000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 13    coordinates: [  0.470425190000000,  0.431590210000000,  0.195047490000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.961165030000000,  0.529574810000000,  0.195047490000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 15    coordinates: [  0.568409790000000,  0.038834970000000,  0.195047490000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 16    coordinates: [  0.196241470000000,  0.901743120000000,  0.138285850000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 17    coordinates: [  0.705501640000000,  0.803758530000000,  0.138285850000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 18    coordinates: [  0.098256880000000,  0.294498360000000,  0.138285850000000 ]    mass: 137.327000    reduced_to: 6  - symbol: In # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 20  - symbol: B  # 25    coordinates: [  0.944740920000000,  0.813819560000000,  0.265055570000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.869078640000000,  0.055259080000000,  0.265055570000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.186180440000000,  0.130921360000000,  0.265055570000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.055259080000000,  0.186180440000000,  0.734944430000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.130921360000000,  0.944740920000000,  0.734944430000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.813819560000000,  0.869078640000000,  0.734944430000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.611407590000000,  0.147152890000000,  0.598388900000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 32    coordinates: [  0.535745300000000,  0.388592410000000,  0.598388900000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 33    coordinates: [  0.852847110000000,  0.464254700000000,  0.598388900000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 34    coordinates: [  0.721925750000000,  0.519513780000000,  0.068277760000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 35    coordinates: [  0.797588030000000,  0.278074250000000,  0.068277760000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 36    coordinates: [  0.480486220000000,  0.202411970000000,  0.068277760000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 37    coordinates: [  0.278074250000000,  0.480486220000000,  0.931722240000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.202411970000000,  0.721925750000000,  0.931722240000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 39    coordinates: [  0.519513780000000,  0.797588030000000,  0.931722240000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.388592410000000,  0.852847110000000,  0.401611100000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 41    coordinates: [  0.464254700000000,  0.611407590000000,  0.401611100000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 42    coordinates: [  0.147152890000000,  0.535745300000000,  0.401611100000000 ]    mass: 10.811000    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.882192630000000,  0.852256430000000,  0.353893340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.970063810000000,  0.117807370000000,  0.353893340000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.147743570000000,  0.029936190000000,  0.353893340000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.117807370000000,  0.147743570000000,  0.646106660000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.029936190000000,  0.882192630000000,  0.646106660000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.852256430000000,  0.970063810000000,  0.646106660000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.988598540000000,  0.741551140000000,  0.314632750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.752952610000000,  0.011401460000000,  0.314632750000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.258448860000000,  0.247047390000000,  0.314632750000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.011401460000000,  0.258448860000000,  0.685367250000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.247047390000000,  0.988598540000000,  0.685367250000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.741551140000000,  0.752952610000000,  0.685367250000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.950042190000000,  0.836527620000000,  0.119158540000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.886485420000000,  0.049957810000000,  0.119158540000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.163472380000000,  0.113514580000000,  0.119158540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.049957810000000,  0.163472380000000,  0.880841460000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.113514580000000,  0.950042190000000,  0.880841460000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.836527620000000,  0.886485420000000,  0.880841460000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.548859290000000,  0.185589760000000,  0.687226680000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.636730480000000,  0.451140710000000,  0.687226680000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.814410240000000,  0.363269520000000,  0.687226680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.784474040000000,  0.481076900000000,  0.979439990000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 65    coordinates: [  0.696602850000000,  0.215525960000000,  0.979439990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 66    coordinates: [  0.518923100000000,  0.303397150000000,  0.979439990000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 67    coordinates: [  0.655265200000000,  0.074884470000000,  0.647966080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.419619280000000,  0.344734800000000,  0.647966080000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 69    coordinates: [  0.925115530000000,  0.580380720000000,  0.647966080000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 70    coordinates: [  0.678068130000000,  0.591782200000000,  0.018700590000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 71    coordinates: [  0.913714060000000,  0.321931870000000,  0.018700590000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 72    coordinates: [  0.408217800000000,  0.086285940000000,  0.018700590000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 73    coordinates: [  0.616708860000000,  0.169860960000000,  0.452491880000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.553152090000000,  0.383291140000000,  0.452491880000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 75    coordinates: [  0.830139040000000,  0.446847910000000,  0.452491880000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 76    coordinates: [  0.716624480000000,  0.496805710000000,  0.214174790000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 77    coordinates: [  0.780181240000000,  0.283375520000000,  0.214174790000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 78    coordinates: [  0.503194290000000,  0.219818760000000,  0.214174790000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 79    coordinates: [  0.215525960000000,  0.518923100000000,  0.020560010000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.303397150000000,  0.784474040000000,  0.020560010000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 81    coordinates: [  0.481076900000000,  0.696602850000000,  0.020560010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 82    coordinates: [  0.451140710000000,  0.814410240000000,  0.312773320000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 83    coordinates: [  0.363269520000000,  0.548859290000000,  0.312773320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 84    coordinates: [  0.185589760000000,  0.636730480000000,  0.312773320000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 85    coordinates: [  0.321931870000000,  0.408217800000000,  0.981299410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.086285940000000,  0.678068130000000,  0.981299410000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 87    coordinates: [  0.591782200000000,  0.913714060000000,  0.981299410000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 88    coordinates: [  0.344734800000000,  0.925115530000000,  0.352033920000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 89    coordinates: [  0.580380720000000,  0.655265200000000,  0.352033920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 90    coordinates: [  0.074884470000000,  0.419619280000000,  0.352033920000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 91    coordinates: [  0.283375520000000,  0.503194290000000,  0.785825210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.219818760000000,  0.716624480000000,  0.785825210000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 93    coordinates: [  0.496805710000000,  0.780181240000000,  0.785825210000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 94    coordinates: [  0.383291140000000,  0.830139040000000,  0.547508120000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 95    coordinates: [  0.446847910000000,  0.616708860000000,  0.547508120000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 96    coordinates: [  0.169860960000000,  0.553152090000000,  0.547508120000000 ]    mass: 15.999400    reduced_to: 60displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0843408400000000,  0.0038230000000000,  0.0039842800000000 ]  - [   0.0057725200000000,  0.0014233600000000,  0.0004092600000000 ]  - [   0.0018611700000000, -0.0036756300000000,  0.0001598600000000 ]  - [  -0.0004577700000000, -0.0001376000000000,  0.0003696400000000 ]  - [  -0.0033409000000000,  0.0026865100000000,  0.0007577200000000 ]  - [   0.0100812400000000,  0.0050330000000000,  0.0010395200000000 ]  - [   0.0012882000000000, -0.0000480300000000, -0.0000978400000000 ]  - [  -0.0006331500000000, -0.0012304800000000, -0.0002733600000000 ]  - [   0.0028637500000000,  0.0019712600000000, -0.0068599400000000 ]  - [   0.0030497100000000, -0.0001829900000000,  0.0001283700000000 ]  - [  -0.0046184300000000, -0.0028613500000000,  0.0006763000000000 ]  - 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