# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d31576e4-729d-44cd-8c8b-39ddb26bceb3/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 Rb2MnTe2 / Ibam (72) / materials id 8720](https://mdr.nims.go.jp/datasets/295dbf5c-a35b-49c1-8dc6-db1091c71fd8) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.818905040000000, 7.201802180000000, 3.184769035000000 ] # a - [ 3.818905040000000, -7.201802180000000, 3.184769035000000 ] # b - [ 3.818905040000000, 7.201802180000000, -3.184769035000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Rb # 3 coordinates: [ 0.645628330000000, 0.834246910000000, 0.479875240000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.145628330000000, 0.665753090000000, 0.811381420000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.354371670000000, 0.165753090000000, 0.520124760000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.854371670000000, 0.334246910000000, 0.188618580000000 ] mass: 85.467800 - symbol: Te # 7 coordinates: [ 0.402641130000000, 0.676618620000000, 0.079259750000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.597358870000000, 0.323381380000000, 0.920740250000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.097358870000000, 0.176618620000000, 0.273977490000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.902641130000000, 0.823381380000000, 0.726022510000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.069427066656807, 0.156997256160524 ] # a* - [ 0.130927581273401, 0.000000000000000, 0.156997256160524 ] # b* - [ 0.130927581273401, 0.069427066656807, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.637810080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.403604359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.369538070000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.334246910000000, 0.145628330000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.665753090000000, 0.145628330000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.165753090000000, 0.354371670000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.834246910000000, 0.354371670000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.834246910000000, 0.645628330000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 10 coordinates: [ 0.165753090000000, 0.645628330000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 11 coordinates: [ 0.665753090000000, 0.854371670000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.334246910000000, 0.854371670000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.676618620000000, 0.402641130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.823381380000000, 0.097358870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.176618620000000, 0.097358870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.323381380000000, 0.402641130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.176618620000000, 0.902641130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 18 coordinates: [ 0.323381380000000, 0.597358870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 19 coordinates: [ 0.676618620000000, 0.597358870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 20 coordinates: [ 0.823381380000000, 0.902641130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 16supercell: lattice: - [ 15.275620160000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.403604359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.108614209999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 7 - symbol: Rb # 25 coordinates: [ 0.167123455000000, 0.145628330000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.667123455000000, 0.145628330000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.167123455000000, 0.145628330000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.667123455000000, 0.145628330000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.167123455000000, 0.145628330000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.667123455000000, 0.145628330000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 31 coordinates: [ 0.332876545000000, 0.145628330000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 32 coordinates: [ 0.832876545000000, 0.145628330000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 33 coordinates: [ 0.332876545000000, 0.145628330000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 34 coordinates: [ 0.832876545000000, 0.145628330000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 35 coordinates: [ 0.332876545000000, 0.145628330000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 36 coordinates: [ 0.832876545000000, 0.145628330000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 37 coordinates: [ 0.082876545000000, 0.354371670000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.582876545000000, 0.354371670000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.082876545000000, 0.354371670000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 40 coordinates: [ 0.582876545000000, 0.354371670000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 41 coordinates: [ 0.082876545000000, 0.354371670000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 42 coordinates: [ 0.582876545000000, 0.354371670000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 43 coordinates: [ 0.417123455000000, 0.354371670000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 44 coordinates: [ 0.917123455000000, 0.354371670000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 45 coordinates: [ 0.417123455000000, 0.354371670000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 46 coordinates: [ 0.917123455000000, 0.354371670000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 47 coordinates: [ 0.417123455000000, 0.354371670000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 48 coordinates: [ 0.917123455000000, 0.354371670000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 49 coordinates: [ 0.417123455000000, 0.645628330000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 50 coordinates: [ 0.917123455000000, 0.645628330000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 51 coordinates: [ 0.417123455000000, 0.645628330000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 52 coordinates: [ 0.917123455000000, 0.645628330000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 53 coordinates: [ 0.417123455000000, 0.645628330000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 54 coordinates: [ 0.917123455000000, 0.645628330000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 55 coordinates: [ 0.082876545000000, 0.645628330000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 56 coordinates: [ 0.582876545000000, 0.645628330000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 57 coordinates: [ 0.082876545000000, 0.645628330000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 58 coordinates: [ 0.582876545000000, 0.645628330000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 59 coordinates: [ 0.082876545000000, 0.645628330000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 60 coordinates: [ 0.582876545000000, 0.645628330000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 61 coordinates: [ 0.332876545000000, 0.854371670000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 62 coordinates: [ 0.832876545000000, 0.854371670000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 63 coordinates: [ 0.332876545000000, 0.854371670000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 64 coordinates: [ 0.832876545000000, 0.854371670000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 65 coordinates: [ 0.332876545000000, 0.854371670000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 66 coordinates: [ 0.832876545000000, 0.854371670000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 67 coordinates: [ 0.167123455000000, 0.854371670000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 68 coordinates: [ 0.667123455000000, 0.854371670000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 69 coordinates: [ 0.167123455000000, 0.854371670000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 70 coordinates: [ 0.667123455000000, 0.854371670000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 71 coordinates: [ 0.167123455000000, 0.854371670000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 72 coordinates: [ 0.667123455000000, 0.854371670000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 43 - symbol: Te # 73 coordinates: [ 0.338309310000000, 0.402641130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.838309310000000, 0.402641130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.338309310000000, 0.402641130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.838309310000000, 0.402641130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.338309310000000, 0.402641130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.838309310000000, 0.402641130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.411690690000000, 0.097358870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.911690690000000, 0.097358870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.411690690000000, 0.097358870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.911690690000000, 0.097358870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.411690690000000, 0.097358870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.911690690000000, 0.097358870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.088309310000000, 0.097358870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.588309310000000, 0.097358870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.088309310000000, 0.097358870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.588309310000000, 0.097358870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.088309310000000, 0.097358870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.588309310000000, 0.097358870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.161690690000000, 0.402641130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.661690690000000, 0.402641130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.161690690000000, 0.402641130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.661690690000000, 0.402641130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.161690690000000, 0.402641130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.661690690000000, 0.402641130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.088309310000000, 0.902641130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 98 coordinates: [ 0.588309310000000, 0.902641130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 99 coordinates: [ 0.088309310000000, 0.902641130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 100 coordinates: [ 0.588309310000000, 0.902641130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 101 coordinates: [ 0.088309310000000, 0.902641130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 102 coordinates: [ 0.588309310000000, 0.902641130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 103 coordinates: [ 0.161690690000000, 0.597358870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 104 coordinates: [ 0.661690690000000, 0.597358870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 105 coordinates: [ 0.161690690000000, 0.597358870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 106 coordinates: [ 0.661690690000000, 0.597358870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 107 coordinates: [ 0.161690690000000, 0.597358870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 108 coordinates: [ 0.661690690000000, 0.597358870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 109 coordinates: [ 0.338309310000000, 0.597358870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 110 coordinates: [ 0.838309310000000, 0.597358870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 111 coordinates: [ 0.338309310000000, 0.597358870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 112 coordinates: [ 0.838309310000000, 0.597358870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 113 coordinates: [ 0.338309310000000, 0.597358870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 114 coordinates: [ 0.838309310000000, 0.597358870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 115 coordinates: [ 0.411690690000000, 0.902641130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 116 coordinates: [ 0.911690690000000, 0.902641130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 117 coordinates: [ 0.411690690000000, 0.902641130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 118 coordinates: [ 0.911690690000000, 0.902641130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 119 coordinates: [ 0.411690690000000, 0.902641130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 120 coordinates: [ 0.911690690000000, 0.902641130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91born_effective_charge:- # 1 (Mn) - [ 0.437080250000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.998121580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000001, 0.901233040000000 ]- # 2 (Mn) - [ 0.437080250000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.998121580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000001, 0.901233040000000 ]- # 3 (Rb) - 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