# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7de4a3dd-edeb-4b56-815a-f53a3daa2bdf/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 Tb3NbO7 / C222_1 (20) / materials id 754415](https://mdr.nims.go.jp/datasets/58486452-ad0b-437b-8f70-b8fca4294393) ## 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: - [ 3.761856140000000, -5.244754555000000, 0.000000000000000 ] # a - [ 3.761856140000000, 5.244754555000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.432569450000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.462177810000000, 0.000648850000000, 0.261240230000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.999351150000000, 0.537822190000000, 0.238759770000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.463756380000000, 0.463756380000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.536243620000000, 0.536243620000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.537822190000000, 0.999351150000000, 0.761240230000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.000648850000000, 0.462177810000000, 0.738759770000000 ] mass: 158.925350 - symbol: Nb # 7 coordinates: [ 0.001624400000000, 0.001624400000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.998375600000000, 0.998375600000000, 0.000000000000000 ] mass: 92.906380 - symbol: O # 9 coordinates: [ 0.927117820000000, 0.072882180000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.638458100000000, 0.361541900000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.307264250000000, 0.049843790000000, 0.548113490000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.950156210000000, 0.692735750000000, 0.951886510000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.629212310000000, 0.370787690000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.914764500000000, 0.667947540000000, 0.521729620000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.332052460000000, 0.085235500000000, 0.978270380000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.085235500000000, 0.332052460000000, 0.021729620000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.667947540000000, 0.914764500000000, 0.478270380000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.370787690000000, 0.629212310000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.692735750000000, 0.950156210000000, 0.048113490000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.049843790000000, 0.307264250000000, 0.451886510000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.361541900000000, 0.638458100000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.072882180000000, 0.927117820000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.132913110281777, -0.095333345870939, 0.000000000000000 ] # a* - [ 0.132913110281777, 0.095333345870939, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134542974233493 ] # c*unit_cell: lattice: - [ 7.523712280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.489509110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.432569450000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.731413330000000, 0.269235520000000, 0.261240230000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.268586670000000, 0.269235520000000, 0.238759770000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.463756380000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.536243620000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.268586670000000, 0.730764480000000, 0.761240230000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.731413330000000, 0.730764480000000, 0.738759770000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.231413330000000, 0.769235520000000, 0.261240230000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.768586670000000, 0.769235520000000, 0.238759770000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.963756380000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.036243620000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.768586670000000, 0.230764480000000, 0.761240230000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.231413330000000, 0.230764480000000, 0.738759770000000 ] mass: 158.925350 reduced_to: 6 - symbol: Nb # 13 coordinates: [ 0.001624400000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.998375600000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 14 - symbol: Nb # 15 coordinates: [ 0.501624400000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 16 coordinates: [ 0.498375600000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.572882180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.861541900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.178554020000000, 0.871289770000000, 0.548113490000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.821445980000000, 0.871289770000000, 0.951886510000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.870787690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.791356020000000, 0.876591520000000, 0.521729620000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.208643980000000, 0.876591520000000, 0.978270380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.208643980000000, 0.123408480000000, 0.021729620000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.791356020000000, 0.123408480000000, 0.478270380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.129212310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.821445980000000, 0.128710230000000, 0.048113490000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.178554020000000, 0.128710230000000, 0.451886510000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.138458100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.427117820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.072882180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.361541900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.678554020000000, 0.371289770000000, 0.548113490000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.321445980000000, 0.371289770000000, 0.951886510000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.370787690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.291356020000000, 0.376591520000000, 0.521729620000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.708643980000000, 0.376591520000000, 0.978270380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.708643980000000, 0.623408480000000, 0.021729620000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.291356020000000, 0.623408480000000, 0.478270380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.629212310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.321445980000000, 0.628710230000000, 0.048113490000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.678554020000000, 0.628710230000000, 0.451886510000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.638458100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.927117820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 15.047424560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.489509110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.432569450000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.365706665000000, 0.269235520000000, 0.261240230000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.865706665000000, 0.269235520000000, 0.261240230000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.134293335000000, 0.269235520000000, 0.238759770000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.634293335000000, 0.269235520000000, 0.238759770000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.231878190000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.731878190000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.268121810000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.768121810000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.134293335000000, 0.730764480000000, 0.761240230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.634293335000000, 0.730764480000000, 0.761240230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.365706665000000, 0.730764480000000, 0.738759770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.865706665000000, 0.730764480000000, 0.738759770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 13 coordinates: [ 0.115706665000000, 0.769235520000000, 0.261240230000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.615706665000000, 0.769235520000000, 0.261240230000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.384293335000000, 0.769235520000000, 0.238759770000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.884293335000000, 0.769235520000000, 0.238759770000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 17 coordinates: [ 0.481878190000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 18 coordinates: [ 0.981878190000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 19 coordinates: [ 0.018121810000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.518121810000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.384293335000000, 0.230764480000000, 0.761240230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 22 coordinates: [ 0.884293335000000, 0.230764480000000, 0.761240230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 23 coordinates: [ 0.115706665000000, 0.230764480000000, 0.738759770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 24 coordinates: [ 0.615706665000000, 0.230764480000000, 0.738759770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Nb # 25 coordinates: [ 0.000812200000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.500812200000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.499187800000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 28 coordinates: [ 0.999187800000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 29 coordinates: [ 0.250812200000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 30 coordinates: [ 0.750812200000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 31 coordinates: [ 0.249187800000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 32 coordinates: [ 0.749187800000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 27 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.572882180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.572882180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.861541900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.861541900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.089277010000000, 0.871289770000000, 0.548113490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.589277010000000, 0.871289770000000, 0.548113490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.410722990000000, 0.871289770000000, 0.951886510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.910722990000000, 0.871289770000000, 0.951886510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.870787690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.870787690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.395678010000000, 0.876591520000000, 0.521729620000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.895678010000000, 0.876591520000000, 0.521729620000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.104321990000000, 0.876591520000000, 0.978270380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.604321990000000, 0.876591520000000, 0.978270380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.104321990000000, 0.123408480000000, 0.021729620000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.604321990000000, 0.123408480000000, 0.021729620000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.395678010000000, 0.123408480000000, 0.478270380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.895678010000000, 0.123408480000000, 0.478270380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.129212310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.129212310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.410722990000000, 0.128710230000000, 0.048113490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.910722990000000, 0.128710230000000, 0.048113490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.089277010000000, 0.128710230000000, 0.451886510000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.589277010000000, 0.128710230000000, 0.451886510000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.138458100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.138458100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.427117820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.427117820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.072882180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.072882180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.361541900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.361541900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 65 coordinates: [ 0.339277010000000, 0.371289770000000, 0.548113490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.839277010000000, 0.371289770000000, 0.548113490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.160722990000000, 0.371289770000000, 0.951886510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.660722990000000, 0.371289770000000, 0.951886510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.370787690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.370787690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.145678010000000, 0.376591520000000, 0.521729620000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.645678010000000, 0.376591520000000, 0.521729620000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 73 coordinates: [ 0.354321990000000, 0.376591520000000, 0.978270380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.854321990000000, 0.376591520000000, 0.978270380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 75 coordinates: [ 0.354321990000000, 0.623408480000000, 0.021729620000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 76 coordinates: [ 0.854321990000000, 0.623408480000000, 0.021729620000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 77 coordinates: [ 0.145678010000000, 0.623408480000000, 0.478270380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.645678010000000, 0.623408480000000, 0.478270380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.629212310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.629212310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 81 coordinates: [ 0.160722990000000, 0.628710230000000, 0.048113490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.660722990000000, 0.628710230000000, 0.048113490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.339277010000000, 0.628710230000000, 0.451886510000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.839277010000000, 0.628710230000000, 0.451886510000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.638458100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.638458100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.927117820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.927117820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 59displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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