# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d58c5d9-7702-4d28-82f5-fb954eee0dfb/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 TbPS4 / I4_1/acd (142) / materials id 4672](https://mdr.nims.go.jp/datasets/2d37651c-bb59-43f1-8adb-fa8cb3acd0fb)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.298685340000000,     5.298685340000000,     9.426003325000000 ] # a  - [     5.298685340000000,    -5.298685340000000,     9.426003325000000 ] # b  - [     5.298685340000000,     5.298685340000000,    -9.426003325000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.625000000000000,  0.913325990000000,  0.788325990000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.625000000000000,  0.413325990000000,  0.288325990000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.086674010000000,  0.875000000000000,  0.711674010000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.163325990000000,  0.375000000000000,  0.288325990000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.125000000000000,  0.336674010000000,  0.711674010000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.125000000000000,  0.836674010000000,  0.211674010000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.663325990000000,  0.375000000000000,  0.788325990000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.586674010000000,  0.875000000000000,  0.211674010000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.266823630000000,  0.213313410000000,  0.224987480000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.988325930000000,  0.041836150000000,  0.775012520000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.963313410000000,  0.238325930000000,  0.446489780000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.791836150000000,  0.516823630000000,  0.553510220000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.261674070000000,  0.536686590000000,  0.553510220000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.983176370000000,  0.708163850000000,  0.446489780000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.458163850000000,  0.511674070000000,  0.224987480000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.286686590000000,  0.233176370000000,  0.775012520000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.467235300000000,  0.288004260000000,  0.685317000000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.531918300000000,  0.717235300000000,  0.679231040000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.038004260000000,  0.852687260000000,  0.320768960000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.782764700000000,  0.968081700000000,  0.320768960000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.647312740000000,  0.461995740000000,  0.679231040000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.211995740000000,  0.032764700000000,  0.314683000000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.718081700000000,  0.897312740000000,  0.685317000000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.602687260000000,  0.781918300000000,  0.314683000000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.282764700000000,  0.961995740000000,  0.814683000000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.218081700000000,  0.532764700000000,  0.820768960000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.711995740000000,  0.397312740000000,  0.179231040000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.967235300000000,  0.281918300000000,  0.179231040000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.102687260000000,  0.788004260000000,  0.820768960000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.538004260000000,  0.217235300000000,  0.185317000000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.031918300000000,  0.352687260000000,  0.814683000000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.147312740000000,  0.468081700000000,  0.185317000000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.761674070000000,  0.208163850000000,  0.724987480000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.786686590000000,  0.011674070000000,  0.053510220000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.958163850000000,  0.733176370000000,  0.946489780000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.488325930000000,  0.713313410000000,  0.946489780000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.766823630000000,  0.541836150000000,  0.053510220000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.291836150000000,  0.738325930000000,  0.275012520000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.463313410000000,  0.016823630000000,  0.724987480000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.483176370000000,  0.036686590000000,  0.275012520000000 ]    mass: 32.065000  - symbol: Tb # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 158.925350  - symbol: Tb # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 44    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 158.925350  - symbol: Tb # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 158.925350  - symbol: Tb # 46    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 158.925350  - symbol: Tb # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.094363029301906,     0.053044751074284 ] # a*  - [     0.094363029301906,     0.000000000000000,     0.053044751074284 ] # b*  - [     0.094363029301906,     0.094363029301906,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.597370679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.597370679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.852006650000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.538325990000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.038325990000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.250000000000000,  0.461674010000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.750000000000000,  0.538325990000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.961674010000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.461674010000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.750000000000000,  0.038325990000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.250000000000000,  0.961674010000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.038325990000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.538325990000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 11    coordinates: [  0.750000000000000,  0.961674010000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.250000000000000,  0.038325990000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 13    coordinates: [  0.461674010000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.961674010000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.250000000000000,  0.538325990000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.750000000000000,  0.461674010000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.085738630000000,  0.139248850000000,  0.127574780000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.914261370000000,  0.860751150000000,  0.127574780000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.860751150000000,  0.585738630000000,  0.377574780000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.139248850000000,  0.414261370000000,  0.377574780000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.914261370000000,  0.639248850000000,  0.622425220000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.085738630000000,  0.360751150000000,  0.622425220000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.139248850000000,  0.085738630000000,  0.372425220000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.860751150000000,  0.914261370000000,  0.372425220000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.753042980000000,  0.932274020000000,  0.534961280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.432274020000000,  0.246957020000000,  0.284961280000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.567725980000000,  0.753042980000000,  0.284961280000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.753042980000000,  0.567725980000000,  0.215038720000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.246957020000000,  0.432274020000000,  0.215038720000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.567725980000000,  0.746957020000000,  0.465038720000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.432274020000000,  0.253042980000000,  0.465038720000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.246957020000000,  0.067725980000000,  0.534961280000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.746957020000000,  0.067725980000000,  0.215038720000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.067725980000000,  0.753042980000000,  0.465038720000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.932274020000000,  0.246957020000000,  0.465038720000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.746957020000000,  0.432274020000000,  0.534961280000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.253042980000000,  0.567725980000000,  0.534961280000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.932274020000000,  0.253042980000000,  0.284961280000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.067725980000000,  0.746957020000000,  0.284961280000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.253042980000000,  0.932274020000000,  0.215038720000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.585738630000000,  0.139248850000000,  0.622425220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.639248850000000,  0.414261370000000,  0.372425220000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.360751150000000,  0.585738630000000,  0.372425220000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.585738630000000,  0.360751150000000,  0.127574780000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.414261370000000,  0.639248850000000,  0.127574780000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.360751150000000,  0.914261370000000,  0.377574780000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.639248850000000,  0.085738630000000,  0.377574780000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.414261370000000,  0.860751150000000,  0.622425220000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.585738630000000,  0.639248850000000,  0.627574780000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.414261370000000,  0.360751150000000,  0.627574780000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.360751150000000,  0.085738630000000,  0.877574780000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.639248850000000,  0.914261370000000,  0.877574780000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.414261370000000,  0.139248850000000,  0.122425220000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.585738630000000,  0.860751150000000,  0.122425220000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.639248850000000,  0.585738630000000,  0.872425220000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.360751150000000,  0.414261370000000,  0.872425220000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.253042980000000,  0.432274020000000,  0.034961280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.932274020000000,  0.746957020000000,  0.784961280000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.067725980000000,  0.253042980000000,  0.784961280000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.253042980000000,  0.067725980000000,  0.715038720000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.746957020000000,  0.932274020000000,  0.715038720000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.067725980000000,  0.246957020000000,  0.965038720000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.932274020000000,  0.753042980000000,  0.965038720000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.746957020000000,  0.567725980000000,  0.034961280000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.246957020000000,  0.567725980000000,  0.715038720000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.567725980000000,  0.253042980000000,  0.965038720000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.432274020000000,  0.746957020000000,  0.965038720000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.246957020000000,  0.932274020000000,  0.034961280000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.753042980000000,  0.067725980000000,  0.034961280000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.432274020000000,  0.753042980000000,  0.784961280000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.567725980000000,  0.246957020000000,  0.784961280000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.753042980000000,  0.432274020000000,  0.715038720000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.085738630000000,  0.639248850000000,  0.122425220000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.139248850000000,  0.914261370000000,  0.872425220000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.860751150000000,  0.085738630000000,  0.872425220000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.085738630000000,  0.860751150000000,  0.627574780000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 77    coordinates: [  0.914261370000000,  0.139248850000000,  0.627574780000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.860751150000000,  0.414261370000000,  0.877574780000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 79    coordinates: [  0.139248850000000,  0.585738630000000,  0.877574780000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 80    coordinates: [  0.914261370000000,  0.360751150000000,  0.122425220000000 ]    mass: 32.065000    reduced_to: 48  - symbol: Tb # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 81  - symbol: Tb # 82    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 83  - symbol: Tb # 84    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 84  - symbol: Tb # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 86    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 86  - symbol: Tb # 87    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 87  - symbol: Tb # 88    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 88  - symbol: Tb # 89    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 81  - symbol: Tb # 90    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 91    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 83  - symbol: Tb # 92    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 84  - symbol: Tb # 93    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 94    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 86  - symbol: Tb # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 87  - symbol: Tb # 96    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 88supercell:  lattice:  - [    10.597370679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.597370679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.852006650000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.538325990000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - 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symbol: Tb # 82    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 83  - symbol: Tb # 84    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 84  - symbol: Tb # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 86    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 86  - symbol: Tb # 87    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 87  - symbol: Tb # 88    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 88  - symbol: Tb # 89    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 81  - symbol: Tb # 90    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 91    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 83  - symbol: Tb # 92    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 84  - symbol: Tb # 93    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 94    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 86  - symbol: Tb # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 87  - symbol: Tb # 96    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 158.925350    reduced_to: 88displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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