# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e55a3a9-17b9-49fe-89ae-3a4ef612750f/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 NaSb / P2_1/c (14) / materials id 7944](https://mdr.nims.go.jp/datasets/e03df00d-cf16-48fd-9739-2be8acfc4c83) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.740466690000000, 0.000000000000000, -0.015149400000000 ] # a - [ 0.000000000000000, 6.334993780000000, 0.000000000000000 ] # b - [ -5.751628980000000, 0.000000000000000, 10.940229970000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.767401400000000, 0.837982280000000, 0.461272590000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.232598600000000, 0.337982280000000, 0.038727410000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.232598600000000, 0.162017720000000, 0.538727410000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.767401400000000, 0.662017720000000, 0.961272590000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.769661720000000, 0.099026280000000, 0.175498500000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.230338280000000, 0.599026280000000, 0.324501500000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.230338280000000, 0.900973720000000, 0.824501500000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.769661720000000, 0.400973720000000, 0.675498500000000 ] mass: 22.989769 - symbol: Sb # 9 coordinates: [ 0.712450160000000, 0.339375740000000, 0.398702520000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.287549840000000, 0.839375740000000, 0.101297480000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.287549840000000, 0.660624260000000, 0.601297480000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.712450160000000, 0.160624260000000, 0.898702520000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.693388210000000, 0.597574920000000, 0.203900590000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.306611790000000, 0.097574920000000, 0.296099410000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.306611790000000, 0.402425080000000, 0.796099410000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.693388210000000, 0.902425080000000, 0.703900590000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.148533186532518, 0.000000000000000, 0.078088649186976 ] # a* - [ 0.000000000000000, 0.157853351515051, 0.000000000000000 ] # b* - [ 0.000205680197055, 0.000000000000000, 0.091513889463696 ] # c*unit_cell: lattice: - [ 6.740466690000000, 0.000000000000000, -0.015149400000000 ] # a - [ 0.000000000000000, 6.334993780000000, 0.000000000000000 ] # b - [ -5.751628980000000, 0.000000000000000, 10.940229970000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.767401400000000, 0.837982280000000, 0.461272590000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.232598600000000, 0.337982280000000, 0.038727410000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.232598600000000, 0.162017720000000, 0.538727410000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.767401400000000, 0.662017720000000, 0.961272590000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.769661720000000, 0.099026280000000, 0.175498500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.230338280000000, 0.599026280000000, 0.324501500000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.230338280000000, 0.900973720000000, 0.824501500000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.769661720000000, 0.400973720000000, 0.675498500000000 ] mass: 22.989769 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.712450160000000, 0.339375740000000, 0.398702520000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.287549840000000, 0.839375740000000, 0.101297480000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.287549840000000, 0.660624260000000, 0.601297480000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.712450160000000, 0.160624260000000, 0.898702520000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.693388210000000, 0.597574920000000, 0.203900590000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.306611790000000, 0.097574920000000, 0.296099410000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.306611790000000, 0.402425080000000, 0.796099410000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.693388210000000, 0.902425080000000, 0.703900590000000 ] mass: 121.760000 reduced_to: 16supercell: lattice: - [ 13.480933380000000, 0.000000000000000, -0.030298800000000 ] # a - [ 0.000000000000000, 12.669987559999999, 0.000000000000000 ] # b - [ -11.503257959999999, 0.000000000000000, 21.880459940000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.383700700000000, 0.418991140000000, 0.230636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.883700700000000, 0.418991140000000, 0.230636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.383700700000000, 0.918991140000000, 0.230636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.883700700000000, 0.918991140000000, 0.230636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.383700700000000, 0.418991140000000, 0.730636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.883700700000000, 0.418991140000000, 0.730636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.383700700000000, 0.918991140000000, 0.730636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.883700700000000, 0.918991140000000, 0.730636295000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.116299300000000, 0.168991140000000, 0.019363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.616299300000000, 0.168991140000000, 0.019363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.116299300000000, 0.668991140000000, 0.019363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.616299300000000, 0.668991140000000, 0.019363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.116299300000000, 0.168991140000000, 0.519363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.616299300000000, 0.168991140000000, 0.519363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.116299300000000, 0.668991140000000, 0.519363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.616299300000000, 0.668991140000000, 0.519363705000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.116299300000000, 0.081008860000000, 0.269363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.616299300000000, 0.081008860000000, 0.269363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.116299300000000, 0.581008860000000, 0.269363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.616299300000000, 0.581008860000000, 0.269363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.116299300000000, 0.081008860000000, 0.769363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.616299300000000, 0.081008860000000, 0.769363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.116299300000000, 0.581008860000000, 0.769363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.616299300000000, 0.581008860000000, 0.769363705000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.383700700000000, 0.331008860000000, 0.480636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.883700700000000, 0.331008860000000, 0.480636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.383700700000000, 0.831008860000000, 0.480636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.883700700000000, 0.831008860000000, 0.480636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.383700700000000, 0.331008860000000, 0.980636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.883700700000000, 0.331008860000000, 0.980636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.383700700000000, 0.831008860000000, 0.980636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.883700700000000, 0.831008860000000, 0.980636295000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.384830860000000, 0.049513140000000, 0.087749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.884830860000000, 0.049513140000000, 0.087749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.384830860000000, 0.549513140000000, 0.087749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.884830860000000, 0.549513140000000, 0.087749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.384830860000000, 0.049513140000000, 0.587749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.884830860000000, 0.049513140000000, 0.587749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.384830860000000, 0.549513140000000, 0.587749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.884830860000000, 0.549513140000000, 0.587749250000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 41 coordinates: [ 0.115169140000000, 0.299513140000000, 0.162250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.615169140000000, 0.299513140000000, 0.162250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.115169140000000, 0.799513140000000, 0.162250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.615169140000000, 0.799513140000000, 0.162250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.115169140000000, 0.299513140000000, 0.662250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 46 coordinates: [ 0.615169140000000, 0.299513140000000, 0.662250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 47 coordinates: [ 0.115169140000000, 0.799513140000000, 0.662250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 48 coordinates: [ 0.615169140000000, 0.799513140000000, 0.662250750000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 49 coordinates: [ 0.115169140000000, 0.450486860000000, 0.412250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.615169140000000, 0.450486860000000, 0.412250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.115169140000000, 0.950486860000000, 0.412250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.615169140000000, 0.950486860000000, 0.412250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.115169140000000, 0.450486860000000, 0.912250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.615169140000000, 0.450486860000000, 0.912250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.115169140000000, 0.950486860000000, 0.912250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.615169140000000, 0.950486860000000, 0.912250750000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.384830860000000, 0.200486860000000, 0.337749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.884830860000000, 0.200486860000000, 0.337749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.384830860000000, 0.700486860000000, 0.337749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.884830860000000, 0.700486860000000, 0.337749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.384830860000000, 0.200486860000000, 0.837749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 62 coordinates: [ 0.884830860000000, 0.200486860000000, 0.837749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 63 coordinates: [ 0.384830860000000, 0.700486860000000, 0.837749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 64 coordinates: [ 0.884830860000000, 0.700486860000000, 0.837749250000000 ] mass: 22.989769 reduced_to: 57 - symbol: Sb # 65 coordinates: [ 0.356225080000000, 0.169687870000000, 0.199351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.856225080000000, 0.169687870000000, 0.199351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.356225080000000, 0.669687870000000, 0.199351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.856225080000000, 0.669687870000000, 0.199351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.356225080000000, 0.169687870000000, 0.699351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 70 coordinates: [ 0.856225080000000, 0.169687870000000, 0.699351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 71 coordinates: [ 0.356225080000000, 0.669687870000000, 0.699351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 72 coordinates: [ 0.856225080000000, 0.669687870000000, 0.699351260000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 73 coordinates: [ 0.143774920000000, 0.419687870000000, 0.050648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.643774920000000, 0.419687870000000, 0.050648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.143774920000000, 0.919687870000000, 0.050648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.643774920000000, 0.919687870000000, 0.050648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.143774920000000, 0.419687870000000, 0.550648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.643774920000000, 0.419687870000000, 0.550648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.143774920000000, 0.919687870000000, 0.550648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.643774920000000, 0.919687870000000, 0.550648740000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.143774920000000, 0.330312130000000, 0.300648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.643774920000000, 0.330312130000000, 0.300648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.143774920000000, 0.830312130000000, 0.300648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 84 coordinates: [ 0.643774920000000, 0.830312130000000, 0.300648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 85 coordinates: [ 0.143774920000000, 0.330312130000000, 0.800648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 86 coordinates: [ 0.643774920000000, 0.330312130000000, 0.800648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 87 coordinates: [ 0.143774920000000, 0.830312130000000, 0.800648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 88 coordinates: [ 0.643774920000000, 0.830312130000000, 0.800648740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 89 coordinates: [ 0.356225080000000, 0.080312130000000, 0.449351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 90 coordinates: [ 0.856225080000000, 0.080312130000000, 0.449351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 91 coordinates: [ 0.356225080000000, 0.580312130000000, 0.449351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 92 coordinates: [ 0.856225080000000, 0.580312130000000, 0.449351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 93 coordinates: [ 0.356225080000000, 0.080312130000000, 0.949351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 94 coordinates: [ 0.856225080000000, 0.080312130000000, 0.949351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 95 coordinates: [ 0.356225080000000, 0.580312130000000, 0.949351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 96 coordinates: [ 0.856225080000000, 0.580312130000000, 0.949351260000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 97 coordinates: [ 0.346694105000000, 0.298787460000000, 0.101950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.846694105000000, 0.298787460000000, 0.101950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.346694105000000, 0.798787460000000, 0.101950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.846694105000000, 0.798787460000000, 0.101950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.346694105000000, 0.298787460000000, 0.601950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.846694105000000, 0.298787460000000, 0.601950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.346694105000000, 0.798787460000000, 0.601950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.846694105000000, 0.798787460000000, 0.601950295000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.153305895000000, 0.048787460000000, 0.148049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.653305895000000, 0.048787460000000, 0.148049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.153305895000000, 0.548787460000000, 0.148049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.653305895000000, 0.548787460000000, 0.148049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.153305895000000, 0.048787460000000, 0.648049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.653305895000000, 0.048787460000000, 0.648049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.153305895000000, 0.548787460000000, 0.648049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.653305895000000, 0.548787460000000, 0.648049705000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.153305895000000, 0.201212540000000, 0.398049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.653305895000000, 0.201212540000000, 0.398049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.153305895000000, 0.701212540000000, 0.398049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.653305895000000, 0.701212540000000, 0.398049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.153305895000000, 0.201212540000000, 0.898049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.653305895000000, 0.201212540000000, 0.898049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.153305895000000, 0.701212540000000, 0.898049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.653305895000000, 0.701212540000000, 0.898049705000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.346694105000000, 0.451212540000000, 0.351950295000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.846694105000000, 0.451212540000000, 0.351950295000000 ] mass: 121.760000 reduced_to: 121 - 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