# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b3f2b44-fa1a-4e97-a7c1-4affb992842b/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 HoTeClO3 / Pnma (62) / materials id 559805](https://mdr.nims.go.jp/datasets/1156ece8-074c-49ed-9b71-4d4ba3d134d6) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.167701320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.908434790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.031844960000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.591455850000000, 0.250000000000000, 0.963524150000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.408544150000000, 0.750000000000000, 0.036475850000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.908544150000000, 0.750000000000000, 0.463524150000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.091455850000000, 0.250000000000000, 0.536475850000000 ] mass: 164.930320 - symbol: Te # 5 coordinates: [ 0.825885740000000, 0.750000000000000, 0.869810750000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.674114260000000, 0.250000000000000, 0.369810750000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.325885740000000, 0.750000000000000, 0.630189250000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.174114260000000, 0.250000000000000, 0.130189250000000 ] mass: 127.600000 - symbol: Cl # 9 coordinates: [ 0.937486260000000, 0.250000000000000, 0.816753430000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.437486260000000, 0.250000000000000, 0.683246570000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.562513740000000, 0.750000000000000, 0.316753430000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.062513740000000, 0.750000000000000, 0.183246570000000 ] mass: 35.453000 - symbol: O # 13 coordinates: [ 0.742002380000000, 0.250000000000000, 0.170460150000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.757997620000000, 0.750000000000000, 0.670460150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.648489690000000, 0.565326920000000, 0.937320490000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.648489690000000, 0.934673080000000, 0.937320490000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.351510310000000, 0.434673080000000, 0.062679510000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.351510310000000, 0.065326920000000, 0.062679510000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.851510310000000, 0.434673080000000, 0.437320490000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.148489690000000, 0.565326920000000, 0.562679510000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.148489690000000, 0.934673080000000, 0.562679510000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.257997620000000, 0.750000000000000, 0.829539850000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.242002380000000, 0.250000000000000, 0.329539850000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.851510310000000, 0.065326920000000, 0.437320490000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.139514741945190, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.144750588287742, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110719349637729 ] # c*unit_cell: lattice: - [ 7.167701320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.908434790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.031844960000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.591455850000000, 0.250000000000000, 0.963524150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.408544150000000, 0.750000000000000, 0.036475850000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.908544150000000, 0.750000000000000, 0.463524150000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.091455850000000, 0.250000000000000, 0.536475850000000 ] mass: 164.930320 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.825885740000000, 0.750000000000000, 0.869810750000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.674114260000000, 0.250000000000000, 0.369810750000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.325885740000000, 0.750000000000000, 0.630189250000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.174114260000000, 0.250000000000000, 0.130189250000000 ] mass: 127.600000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.937486260000000, 0.250000000000000, 0.816753430000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.437486260000000, 0.250000000000000, 0.683246570000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.562513740000000, 0.750000000000000, 0.316753430000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.062513740000000, 0.750000000000000, 0.183246570000000 ] mass: 35.453000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.742002380000000, 0.250000000000000, 0.170460150000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.757997620000000, 0.750000000000000, 0.670460150000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.648489690000000, 0.565326920000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.648489690000000, 0.934673080000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.351510310000000, 0.434673080000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.351510310000000, 0.065326920000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.851510310000000, 0.434673080000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.148489690000000, 0.565326920000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.148489690000000, 0.934673080000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.257997620000000, 0.750000000000000, 0.829539850000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.242002380000000, 0.250000000000000, 0.329539850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.851510310000000, 0.065326920000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 14.335402640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.816869580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.031844960000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.295727925000000, 0.125000000000000, 0.963524150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.795727925000000, 0.125000000000000, 0.963524150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.295727925000000, 0.625000000000000, 0.963524150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.795727925000000, 0.625000000000000, 0.963524150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.204272075000000, 0.375000000000000, 0.036475850000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.704272075000000, 0.375000000000000, 0.036475850000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.204272075000000, 0.875000000000000, 0.036475850000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.704272075000000, 0.875000000000000, 0.036475850000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 9 coordinates: [ 0.454272075000000, 0.375000000000000, 0.463524150000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.954272075000000, 0.375000000000000, 0.463524150000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.454272075000000, 0.875000000000000, 0.463524150000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 12 coordinates: [ 0.954272075000000, 0.875000000000000, 0.463524150000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 13 coordinates: [ 0.045727925000000, 0.125000000000000, 0.536475850000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.545727925000000, 0.125000000000000, 0.536475850000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 15 coordinates: [ 0.045727925000000, 0.625000000000000, 0.536475850000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 16 coordinates: [ 0.545727925000000, 0.625000000000000, 0.536475850000000 ] mass: 164.930320 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.412942870000000, 0.375000000000000, 0.869810750000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.912942870000000, 0.375000000000000, 0.869810750000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.412942870000000, 0.875000000000000, 0.869810750000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.912942870000000, 0.875000000000000, 0.869810750000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.337057130000000, 0.125000000000000, 0.369810750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.837057130000000, 0.125000000000000, 0.369810750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.337057130000000, 0.625000000000000, 0.369810750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.837057130000000, 0.625000000000000, 0.369810750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.162942870000000, 0.375000000000000, 0.630189250000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.662942870000000, 0.375000000000000, 0.630189250000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.162942870000000, 0.875000000000000, 0.630189250000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.662942870000000, 0.875000000000000, 0.630189250000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.087057130000000, 0.125000000000000, 0.130189250000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.587057130000000, 0.125000000000000, 0.130189250000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.087057130000000, 0.625000000000000, 0.130189250000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.587057130000000, 0.625000000000000, 0.130189250000000 ] mass: 127.600000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.468743130000000, 0.125000000000000, 0.816753430000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.968743130000000, 0.125000000000000, 0.816753430000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.468743130000000, 0.625000000000000, 0.816753430000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.968743130000000, 0.625000000000000, 0.816753430000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.218743130000000, 0.125000000000000, 0.683246570000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.718743130000000, 0.125000000000000, 0.683246570000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.218743130000000, 0.625000000000000, 0.683246570000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.718743130000000, 0.625000000000000, 0.683246570000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.281256870000000, 0.375000000000000, 0.316753430000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.781256870000000, 0.375000000000000, 0.316753430000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.281256870000000, 0.875000000000000, 0.316753430000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.781256870000000, 0.875000000000000, 0.316753430000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.031256870000000, 0.375000000000000, 0.183246570000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.531256870000000, 0.375000000000000, 0.183246570000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.031256870000000, 0.875000000000000, 0.183246570000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.531256870000000, 0.875000000000000, 0.183246570000000 ] mass: 35.453000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.371001190000000, 0.125000000000000, 0.170460150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.871001190000000, 0.125000000000000, 0.170460150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.371001190000000, 0.625000000000000, 0.170460150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.871001190000000, 0.625000000000000, 0.170460150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.378998810000000, 0.375000000000000, 0.670460150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.878998810000000, 0.375000000000000, 0.670460150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.378998810000000, 0.875000000000000, 0.670460150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.878998810000000, 0.875000000000000, 0.670460150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.324244845000000, 0.282663460000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.824244845000000, 0.282663460000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.324244845000000, 0.782663460000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.824244845000000, 0.782663460000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.324244845000000, 0.467336540000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.824244845000000, 0.467336540000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.324244845000000, 0.967336540000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.824244845000000, 0.967336540000000, 0.937320490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.175755155000000, 0.217336540000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.675755155000000, 0.217336540000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.175755155000000, 0.717336540000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.675755155000000, 0.717336540000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.175755155000000, 0.032663460000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.675755155000000, 0.032663460000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.175755155000000, 0.532663460000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.675755155000000, 0.532663460000000, 0.062679510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.425755155000000, 0.217336540000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.925755155000000, 0.217336540000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.425755155000000, 0.717336540000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.925755155000000, 0.717336540000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.074244845000000, 0.282663460000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.574244845000000, 0.282663460000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.074244845000000, 0.782663460000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.574244845000000, 0.782663460000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.074244845000000, 0.467336540000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.574244845000000, 0.467336540000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.074244845000000, 0.967336540000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.574244845000000, 0.967336540000000, 0.562679510000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.128998810000000, 0.375000000000000, 0.829539850000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.628998810000000, 0.375000000000000, 0.829539850000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.128998810000000, 0.875000000000000, 0.829539850000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.628998810000000, 0.875000000000000, 0.829539850000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.121001190000000, 0.125000000000000, 0.329539850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.621001190000000, 0.125000000000000, 0.329539850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.121001190000000, 0.625000000000000, 0.329539850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.621001190000000, 0.625000000000000, 0.329539850000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.425755155000000, 0.032663460000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.925755155000000, 0.032663460000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.425755155000000, 0.532663460000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.925755155000000, 0.532663460000000, 0.437320490000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Ho) - [ 3.711469890000000, 0.000000000000000, 0.128419510000000 ] - [ 0.000000000000000, 4.276975510000000, 0.000000000000000 ] - [ 0.260628580000000, 0.000000000000000, 4.399718660000000 ]- # 2 (Ho) - [ 3.711469890000000, 0.000000000000000, 0.128419510000000 ] - [ 0.000000000000000, 4.276975510000000, 0.000000000000000 ] - [ 0.260628580000000, 0.000000000000000, 4.399718660000000 ]- # 3 (Ho) - [ 3.711469890000000, 0.000000000000000, -0.128419510000000 ] - [ 0.000000000000000, 4.276975510000000, 0.000000000000000 ] - [ -0.260628580000000, 0.000000000000000, 4.399718660000000 ]- # 4 (Ho) - [ 3.711469890000000, 0.000000000000000, -0.128419510000000 ] - [ 0.000000000000000, 4.276975510000000, 0.000000000000000 ] - [ -0.260628580000000, 0.000000000000000, 4.399718660000000 ]- # 5 (Te) - [ 3.062927890000000, 0.000000000000000, -0.403686320000000 ] - [ 0.000000000000000, 3.322756290000000, 0.000000000000000 ] - [ -0.440592490000000, 0.000000000000000, 3.770278520000000 ]- # 6 (Te) - [ 3.062927890000000, 0.000000000000000, 0.403686320000000 ] - [ 0.000000000000000, 3.322756290000000, 0.000000000000000 ] - [ 0.440592490000000, 0.000000000000000, 3.770278520000000 ]- # 7 (Te) - [ 3.062927890000000, 0.000000000000000, 0.403686320000000 ] - [ 0.000000000000000, 3.322756290000000, 0.000000000000000 ] - [ 0.440592490000000, 0.000000000000000, 3.770278520000000 ]- # 8 (Te) - [ 3.062927890000000, 0.000000000000000, -0.403686320000000 ] - [ 0.000000000000000, 3.322756290000000, 0.000000000000000 ] - [ -0.440592490000000, 0.000000000000000, 3.770278520000000 ]- # 9 (Cl) - 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