# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ff444f8-098d-4144-9e88-70bf8c4e62c6/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 Si3Cl8 / F-43c (219) / materials id 27189](https://mdr.nims.go.jp/datasets/0465ebb0-689f-4153-9db5-4283e771a667) ## 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: "F-43c" number: 219 Hall_symbol: "F -4c 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 8.849178439999999, 8.849178439999999 ] # a - [ 8.849178439999999, 0.000000000000000, 8.849178439999999 ] # b - [ 8.849178439999999, 8.849178439999999, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.520852860000000, 0.826382380000000, 0.826382380000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.326382380000000, 0.326382380000000, 0.326382380000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.326382380000000, 0.020852860000000, 0.326382380000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.326382380000000, 0.326382380000000, 0.020852860000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.826382380000000, 0.520852860000000, 0.826382380000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.826382380000000, 0.826382380000000, 0.520852860000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.826382380000000, 0.826382380000000, 0.826382380000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.020852860000000, 0.326382380000000, 0.326382380000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Cl # 13 coordinates: [ 0.801832240000000, 0.066055920000000, 0.066055920000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.566055920000000, 0.566055920000000, 0.566055920000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.566055920000000, 0.301832240000000, 0.566055920000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.566055920000000, 0.566055920000000, 0.301832240000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.066055920000000, 0.801832240000000, 0.066055920000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.066055920000000, 0.066055920000000, 0.801832240000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.066055920000000, 0.066055920000000, 0.066055920000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.301832240000000, 0.566055920000000, 0.566055920000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.452327930000000, 0.015286190000000, 0.818653190000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.515286190000000, 0.318653190000000, 0.213732690000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.213732690000000, 0.952327930000000, 0.515286190000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.213732690000000, 0.318653190000000, 0.952327930000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.318653190000000, 0.213732690000000, 0.515286190000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.515286190000000, 0.213732690000000, 0.952327930000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.318653190000000, 0.952327930000000, 0.213732690000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.452327930000000, 0.713732690000000, 0.015286190000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.452327930000000, 0.818653190000000, 0.713732690000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.818653190000000, 0.452327930000000, 0.015286190000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.015286190000000, 0.818653190000000, 0.452327930000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.713732690000000, 0.452327930000000, 0.818653190000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.015286190000000, 0.713732690000000, 0.818653190000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.818653190000000, 0.015286190000000, 0.713732690000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.713732690000000, 0.015286190000000, 0.452327930000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.818653190000000, 0.713732690000000, 0.452327930000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.015286190000000, 0.452327930000000, 0.713732690000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.713732690000000, 0.818653190000000, 0.015286190000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.515286190000000, 0.952327930000000, 0.318653190000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.318653190000000, 0.515286190000000, 0.952327930000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.213732690000000, 0.515286190000000, 0.318653190000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.952327930000000, 0.318653190000000, 0.515286190000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.952327930000000, 0.213732690000000, 0.318653190000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.952327930000000, 0.515286190000000, 0.213732690000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.056502420353499, 0.056502420353499, 0.056502420353499 ] # a* - [ 0.056502420353499, -0.056502420353499, 0.056502420353499 ] # b* - [ 0.056502420353499, 0.056502420353499, -0.056502420353499 ] # c*unit_cell: lattice: - [ 17.698356879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.698356879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.698356879999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.826382380000000, 0.673617620000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.326382380000000, 0.326382380000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.173617620000000, 0.326382380000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.173617620000000, 0.173617620000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.673617620000000, 0.826382380000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.673617620000000, 0.673617620000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.826382380000000, 0.826382380000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.326382380000000, 0.173617620000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 15 coordinates: [ 0.826382380000000, 0.173617620000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 16 coordinates: [ 0.326382380000000, 0.826382380000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.173617620000000, 0.826382380000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 18 coordinates: [ 0.173617620000000, 0.673617620000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.673617620000000, 0.326382380000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.673617620000000, 0.173617620000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 21 coordinates: [ 0.826382380000000, 0.326382380000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 22 coordinates: [ 0.326382380000000, 0.673617620000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 27 coordinates: [ 0.326382380000000, 0.673617620000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 28 coordinates: [ 0.826382380000000, 0.326382380000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 29 coordinates: [ 0.673617620000000, 0.326382380000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 30 coordinates: [ 0.673617620000000, 0.173617620000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 31 coordinates: [ 0.173617620000000, 0.826382380000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.173617620000000, 0.673617620000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 33 coordinates: [ 0.326382380000000, 0.826382380000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.826382380000000, 0.173617620000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 39 coordinates: [ 0.326382380000000, 0.173617620000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 40 coordinates: [ 0.826382380000000, 0.826382380000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 41 coordinates: [ 0.673617620000000, 0.826382380000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 42 coordinates: [ 0.673617620000000, 0.673617620000000, 0.326382380000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 43 coordinates: [ 0.173617620000000, 0.326382380000000, 0.673617620000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 44 coordinates: [ 0.173617620000000, 0.173617620000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 45 coordinates: [ 0.326382380000000, 0.326382380000000, 0.826382380000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 46 coordinates: [ 0.826382380000000, 0.673617620000000, 0.173617620000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 47 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Cl # 49 coordinates: [ 0.066055920000000, 0.433944080000000, 0.433944080000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.566055920000000, 0.066055920000000, 0.066055920000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.433944080000000, 0.066055920000000, 0.933944080000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.433944080000000, 0.933944080000000, 0.066055920000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.433944080000000, 0.066055920000000, 0.433944080000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.433944080000000, 0.433944080000000, 0.066055920000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.066055920000000, 0.066055920000000, 0.066055920000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.566055920000000, 0.933944080000000, 0.933944080000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.416969690000000, 0.135490560000000, 0.733807060000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.266192940000000, 0.864509440000000, 0.916969690000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.733807060000000, 0.864509440000000, 0.083030310000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.635490560000000, 0.083030310000000, 0.766192940000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.364509440000000, 0.916969690000000, 0.766192940000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.583030310000000, 0.233807060000000, 0.864509440000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.583030310000000, 0.766192940000000, 0.135490560000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.364509440000000, 0.733807060000000, 0.083030310000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.766192940000000, 0.083030310000000, 0.135490560000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.233807060000000, 0.916969690000000, 0.135490560000000 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.635490560000000, 0.733807060000000, 0.916969690000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.635490560000000, 0.266192940000000, 0.083030310000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 69 coordinates: [ 0.766192940000000, 0.916969690000000, 0.864509440000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.364509440000000, 0.266192940000000, 0.916969690000000 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 71 coordinates: [ 0.233807060000000, 0.083030310000000, 0.864509440000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.583030310000000, 0.135490560000000, 0.266192940000000 ] mass: 35.453000 reduced_to: 72 - symbol: Cl # 73 coordinates: [ 0.583030310000000, 0.864509440000000, 0.733807060000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.416969690000000, 0.864509440000000, 0.266192940000000 ] mass: 35.453000 reduced_to: 74 - symbol: Cl # 75 coordinates: [ 0.635490560000000, 0.916969690000000, 0.233807060000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 76 coordinates: [ 0.733807060000000, 0.135490560000000, 0.916969690000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 77 coordinates: [ 0.416969690000000, 0.766192940000000, 0.864509440000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.416969690000000, 0.233807060000000, 0.135490560000000 ] mass: 35.453000 reduced_to: 78 - symbol: Cl # 79 coordinates: [ 0.266192940000000, 0.135490560000000, 0.083030310000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.364509440000000, 0.083030310000000, 0.233807060000000 ] mass: 35.453000 reduced_to: 80 - symbol: Cl # 81 coordinates: [ 0.066055920000000, 0.933944080000000, 0.933944080000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 82 coordinates: [ 0.566055920000000, 0.566055920000000, 0.566055920000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 83 coordinates: [ 0.433944080000000, 0.566055920000000, 0.433944080000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 84 coordinates: [ 0.433944080000000, 0.433944080000000, 0.566055920000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 85 coordinates: [ 0.433944080000000, 0.566055920000000, 0.933944080000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 86 coordinates: [ 0.433944080000000, 0.933944080000000, 0.566055920000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 87 coordinates: [ 0.066055920000000, 0.566055920000000, 0.566055920000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 88 coordinates: [ 0.566055920000000, 0.433944080000000, 0.433944080000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 89 coordinates: [ 0.416969690000000, 0.635490560000000, 0.233807060000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 90 coordinates: [ 0.266192940000000, 0.364509440000000, 0.416969690000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 91 coordinates: [ 0.733807060000000, 0.364509440000000, 0.583030310000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 92 coordinates: [ 0.635490560000000, 0.583030310000000, 0.266192940000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 93 coordinates: [ 0.364509440000000, 0.416969690000000, 0.266192940000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 94 coordinates: [ 0.583030310000000, 0.733807060000000, 0.364509440000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 95 coordinates: [ 0.583030310000000, 0.266192940000000, 0.635490560000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 96 coordinates: [ 0.364509440000000, 0.233807060000000, 0.583030310000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 97 coordinates: [ 0.766192940000000, 0.583030310000000, 0.635490560000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 98 coordinates: [ 0.233807060000000, 0.416969690000000, 0.635490560000000 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 99 coordinates: [ 0.635490560000000, 0.233807060000000, 0.416969690000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 100 coordinates: [ 0.635490560000000, 0.766192940000000, 0.583030310000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 101 coordinates: [ 0.766192940000000, 0.416969690000000, 0.364509440000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 102 coordinates: [ 0.364509440000000, 0.766192940000000, 0.416969690000000 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 103 coordinates: [ 0.233807060000000, 0.583030310000000, 0.364509440000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 104 coordinates: [ 0.583030310000000, 0.635490560000000, 0.766192940000000 ] mass: 35.453000 reduced_to: 72 - symbol: Cl # 105 coordinates: [ 0.583030310000000, 0.364509440000000, 0.233807060000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 106 coordinates: [ 0.416969690000000, 0.364509440000000, 0.766192940000000 ] mass: 35.453000 reduced_to: 74 - symbol: Cl # 107 coordinates: [ 0.635490560000000, 0.416969690000000, 0.733807060000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 108 coordinates: [ 0.733807060000000, 0.635490560000000, 0.416969690000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 109 coordinates: [ 0.416969690000000, 0.266192940000000, 0.364509440000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 110 coordinates: [ 0.416969690000000, 0.733807060000000, 0.635490560000000 ] mass: 35.453000 reduced_to: 78 - symbol: Cl # 111 coordinates: [ 0.266192940000000, 0.635490560000000, 0.583030310000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 112 coordinates: [ 0.364509440000000, 0.583030310000000, 0.733807060000000 ] mass: 35.453000 reduced_to: 80 - symbol: Cl # 113 coordinates: [ 0.566055920000000, 0.433944080000000, 0.933944080000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 114 coordinates: [ 0.066055920000000, 0.066055920000000, 0.566055920000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 115 coordinates: [ 0.933944080000000, 0.066055920000000, 0.433944080000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 116 coordinates: [ 0.933944080000000, 0.933944080000000, 0.566055920000000 ] mass: 35.453000 reduced_to: 52 - 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