# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2b08e4c-fc1c-4ea0-8040-d88b7103fc8d/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 Tb3SbO7 / C222_1 (20) / materials id 755277](https://mdr.nims.go.jp/datasets/a551f3fa-c9c2-4f8e-a47e-0221672b1520) ## 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: "C222_1" number: 20 Hall_symbol: "C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.706606070000000, -5.248995320000000, 0.000000000000000 ] # a - [ 3.706606070000000, 5.248995320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.473886030000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.467362080000000, 0.000061540000000, 0.250019780000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.999938460000000, 0.532637920000000, 0.249980220000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.499887320000000, 0.499887320000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.500112680000000, 0.500112680000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.532637920000000, 0.999938460000000, 0.750019780000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.000061540000000, 0.467362080000000, 0.749980220000000 ] mass: 158.925350 - symbol: Sb # 7 coordinates: [ 0.000000560000000, 0.000000560000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.999999440000000, 0.999999440000000, 0.000000000000000 ] mass: 121.760000 - symbol: O # 9 coordinates: [ 0.929357970000000, 0.070642030000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.636104490000000, 0.363895510000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.322648790000000, 0.073378990000000, 0.529821370000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.926621010000000, 0.677351210000000, 0.970178630000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.629953950000000, 0.370046050000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.926517500000000, 0.677302160000000, 0.529778670000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.322697840000000, 0.073482500000000, 0.970221330000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.073482500000000, 0.322697840000000, 0.029778670000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.677302160000000, 0.926517500000000, 0.470221330000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.370046050000000, 0.629953950000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.677351210000000, 0.926621010000000, 0.029821370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.073378990000000, 0.322648790000000, 0.470178630000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.363895510000000, 0.636104490000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.070642030000000, 0.929357970000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.134894291585725, -0.095256324214059, 0.000000000000000 ] # a* - [ 0.134894291585725, 0.095256324214059, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133799203785825 ] # c*unit_cell: lattice: - [ 7.413212140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.497990639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.473886030000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.233711810000000, 0.766349730000000, 0.250019780000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.766288190000000, 0.766349730000000, 0.249980220000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.499887320000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.500112680000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.766288190000000, 0.233650270000000, 0.750019780000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.233711810000000, 0.233650270000000, 0.749980220000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.733711810000000, 0.266349730000000, 0.250019780000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.266288190000000, 0.266349730000000, 0.249980220000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.999887320000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.000112680000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.266288190000000, 0.733650270000000, 0.750019780000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.733711810000000, 0.733650270000000, 0.749980220000000 ] mass: 158.925350 reduced_to: 6 - symbol: Sb # 13 coordinates: [ 0.000000560000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.999999440000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.500000560000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.499999440000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.570642030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.863895510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.198013890000000, 0.875365100000000, 0.529821370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.801986110000000, 0.875365100000000, 0.970178630000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.870046050000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.801909830000000, 0.875392330000000, 0.529778670000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.198090170000000, 0.875392330000000, 0.970221330000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.198090170000000, 0.124607670000000, 0.029778670000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.801909830000000, 0.124607670000000, 0.470221330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.129953950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.801986110000000, 0.124634900000000, 0.029821370000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.198013890000000, 0.124634900000000, 0.470178630000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.136104490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.429357970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.070642030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.363895510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.698013890000000, 0.375365100000000, 0.529821370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.301986110000000, 0.375365100000000, 0.970178630000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.370046050000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.301909830000000, 0.375392330000000, 0.529778670000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.698090170000000, 0.375392330000000, 0.970221330000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.698090170000000, 0.624607670000000, 0.029778670000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.301909830000000, 0.624607670000000, 0.470221330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.629953950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.301986110000000, 0.624634900000000, 0.029821370000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.698013890000000, 0.624634900000000, 0.470178630000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.636104490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.929357970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 14.826424279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.497990639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.473886030000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.116855905000000, 0.766349730000000, 0.250019780000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.616855905000000, 0.766349730000000, 0.250019780000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.383144095000000, 0.766349730000000, 0.249980220000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.883144095000000, 0.766349730000000, 0.249980220000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.249943660000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.749943660000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.250056340000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.750056340000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.383144095000000, 0.233650270000000, 0.750019780000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.883144095000000, 0.233650270000000, 0.750019780000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.116855905000000, 0.233650270000000, 0.749980220000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.616855905000000, 0.233650270000000, 0.749980220000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 13 coordinates: [ 0.366855905000000, 0.266349730000000, 0.250019780000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.866855905000000, 0.266349730000000, 0.250019780000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.133144095000000, 0.266349730000000, 0.249980220000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.633144095000000, 0.266349730000000, 0.249980220000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 17 coordinates: [ 0.499943660000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 18 coordinates: [ 0.999943660000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 19 coordinates: [ 0.000056340000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.500056340000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.133144095000000, 0.733650270000000, 0.750019780000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 22 coordinates: [ 0.633144095000000, 0.733650270000000, 0.750019780000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 23 coordinates: [ 0.366855905000000, 0.733650270000000, 0.749980220000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 24 coordinates: [ 0.866855905000000, 0.733650270000000, 0.749980220000000 ] mass: 158.925350 reduced_to: 11 - symbol: Sb # 25 coordinates: [ 0.000000280000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.500000280000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.499999720000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.999999720000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 29 coordinates: [ 0.250000280000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.750000280000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.249999720000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 32 coordinates: [ 0.749999720000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.570642030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.570642030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.863895510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.863895510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.099006945000000, 0.875365100000000, 0.529821370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.599006945000000, 0.875365100000000, 0.529821370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.400993055000000, 0.875365100000000, 0.970178630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.900993055000000, 0.875365100000000, 0.970178630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.870046050000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.870046050000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.400954915000000, 0.875392330000000, 0.529778670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.900954915000000, 0.875392330000000, 0.529778670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.099045085000000, 0.875392330000000, 0.970221330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.599045085000000, 0.875392330000000, 0.970221330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.099045085000000, 0.124607670000000, 0.029778670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.599045085000000, 0.124607670000000, 0.029778670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.400954915000000, 0.124607670000000, 0.470221330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.900954915000000, 0.124607670000000, 0.470221330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.129953950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.129953950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.400993055000000, 0.124634900000000, 0.029821370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.900993055000000, 0.124634900000000, 0.029821370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.099006945000000, 0.124634900000000, 0.470178630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.599006945000000, 0.124634900000000, 0.470178630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.136104490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.136104490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.429357970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.429357970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.070642030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.070642030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.363895510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.363895510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 65 coordinates: [ 0.349006945000000, 0.375365100000000, 0.529821370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.849006945000000, 0.375365100000000, 0.529821370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.150993055000000, 0.375365100000000, 0.970178630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.650993055000000, 0.375365100000000, 0.970178630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.370046050000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.370046050000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.150954915000000, 0.375392330000000, 0.529778670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.650954915000000, 0.375392330000000, 0.529778670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 73 coordinates: [ 0.349045085000000, 0.375392330000000, 0.970221330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.849045085000000, 0.375392330000000, 0.970221330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 75 coordinates: [ 0.349045085000000, 0.624607670000000, 0.029778670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 76 coordinates: [ 0.849045085000000, 0.624607670000000, 0.029778670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 77 coordinates: [ 0.150954915000000, 0.624607670000000, 0.470221330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.650954915000000, 0.624607670000000, 0.470221330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.629953950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.629953950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 81 coordinates: [ 0.150993055000000, 0.624634900000000, 0.029821370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.650993055000000, 0.624634900000000, 0.029821370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.349006945000000, 0.624634900000000, 0.470178630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.849006945000000, 0.624634900000000, 0.470178630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.636104490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.636104490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.929357970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.929357970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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