# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bac701b9-f46f-4f3e-99e0-43c950ceb586/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 Zn4SiTePbO10 / Pnma (62) / materials id 558938](https://mdr.nims.go.jp/datasets/d9dd5ab3-9e19-4b6f-bf10-b2388c7fd57d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.536088590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.588387300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.293975290000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.713518770000000, 0.863757210000000, 0.228779750000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.528980860000000, 0.934146290000000, 0.877005930000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.786481230000000, 0.363757210000000, 0.728779750000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.213518770000000, 0.636242790000000, 0.271220250000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.471019140000000, 0.434146290000000, 0.122994070000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.971019140000000, 0.065853710000000, 0.377005930000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.028980860000000, 0.565853710000000, 0.622994070000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.971019140000000, 0.434146290000000, 0.377005930000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.028980860000000, 0.934146290000000, 0.622994070000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.786481230000000, 0.136242790000000, 0.728779750000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.213518770000000, 0.863757210000000, 0.271220250000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.471019140000000, 0.065853710000000, 0.122994070000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.286481230000000, 0.136242790000000, 0.771220250000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.286481230000000, 0.363757210000000, 0.771220250000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.528980860000000, 0.565853710000000, 0.877005930000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.713518770000000, 0.636242790000000, 0.228779750000000 ] mass: 65.380000 - symbol: Si # 17 coordinates: [ 0.067087740000000, 0.250000000000000, 0.509299390000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.932912260000000, 0.750000000000000, 0.490700610000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.432912260000000, 0.750000000000000, 0.009299390000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.567087740000000, 0.250000000000000, 0.990700610000000 ] mass: 28.085500 - symbol: Te # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Pb # 25 coordinates: [ 0.058184370000000, 0.250000000000000, 0.086992380000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.558184370000000, 0.250000000000000, 0.413007620000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.441815630000000, 0.750000000000000, 0.586992380000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.941815630000000, 0.750000000000000, 0.913007620000000 ] mass: 207.200000 - symbol: O # 29 coordinates: [ 0.472493200000000, 0.590733220000000, 0.657787100000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.085143950000000, 0.833737390000000, 0.482585920000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.526128680000000, 0.414364350000000, 0.672274400000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.026128680000000, 0.085635650000000, 0.827725600000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.026128680000000, 0.414364350000000, 0.827725600000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.222184750000000, 0.250000000000000, 0.667289170000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.205926230000000, 0.016064700000000, 0.507057960000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.027506800000000, 0.090733220000000, 0.157787100000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.527506800000000, 0.409266780000000, 0.342212900000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.794073770000000, 0.516064700000000, 0.492942040000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.777815250000000, 0.750000000000000, 0.332710830000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.302672390000000, 0.750000000000000, 0.841934420000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.972493200000000, 0.909266780000000, 0.842212900000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.973871320000000, 0.914364350000000, 0.172274400000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.802672390000000, 0.750000000000000, 0.658065580000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.722184750000000, 0.250000000000000, 0.832710830000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.472493200000000, 0.909266780000000, 0.657787100000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.697327610000000, 0.250000000000000, 0.158065580000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.526128680000000, 0.085635650000000, 0.672274400000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.914856050000000, 0.333737390000000, 0.517414080000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.414856050000000, 0.166262610000000, 0.982585920000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.294073770000000, 0.983935300000000, 0.007057960000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.585143950000000, 0.833737390000000, 0.017414080000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.527506800000000, 0.090733220000000, 0.342212900000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.473871320000000, 0.585635650000000, 0.327725600000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.414856050000000, 0.333737390000000, 0.982585920000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.205926230000000, 0.483935300000000, 0.507057960000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.585143950000000, 0.666262610000000, 0.017414080000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.294073770000000, 0.516064700000000, 0.007057960000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.197327610000000, 0.250000000000000, 0.341934420000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.027506800000000, 0.409266780000000, 0.157787100000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.473871320000000, 0.914364350000000, 0.327725600000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.085143950000000, 0.666262610000000, 0.482585920000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.972493200000000, 0.590733220000000, 0.842212900000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.914856050000000, 0.166262610000000, 0.517414080000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.705926230000000, 0.016064700000000, 0.992942040000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.794073770000000, 0.983935300000000, 0.492942040000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.277815250000000, 0.750000000000000, 0.167289170000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.973871320000000, 0.585635650000000, 0.172274400000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.705926230000000, 0.483935300000000, 0.992942040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.152996702267770, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.064150317845901, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120569445294308 ] # c*unit_cell: lattice: - [ 6.536088590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.588387300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.293975290000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.713518770000000, 0.863757210000000, 0.228779750000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.528980860000000, 0.934146290000000, 0.877005930000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.786481230000000, 0.363757210000000, 0.728779750000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.213518770000000, 0.636242790000000, 0.271220250000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.471019140000000, 0.434146290000000, 0.122994070000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.971019140000000, 0.065853710000000, 0.377005930000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.028980860000000, 0.565853710000000, 0.622994070000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.971019140000000, 0.434146290000000, 0.377005930000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.028980860000000, 0.934146290000000, 0.622994070000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.786481230000000, 0.136242790000000, 0.728779750000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.213518770000000, 0.863757210000000, 0.271220250000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.471019140000000, 0.065853710000000, 0.122994070000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.286481230000000, 0.136242790000000, 0.771220250000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.286481230000000, 0.363757210000000, 0.771220250000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.528980860000000, 0.565853710000000, 0.877005930000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.713518770000000, 0.636242790000000, 0.228779750000000 ] mass: 65.380000 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.067087740000000, 0.250000000000000, 0.509299390000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.932912260000000, 0.750000000000000, 0.490700610000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.432912260000000, 0.750000000000000, 0.009299390000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.567087740000000, 0.250000000000000, 0.990700610000000 ] mass: 28.085500 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.058184370000000, 0.250000000000000, 0.086992380000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.558184370000000, 0.250000000000000, 0.413007620000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.441815630000000, 0.750000000000000, 0.586992380000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.941815630000000, 0.750000000000000, 0.913007620000000 ] mass: 207.200000 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.472493200000000, 0.590733220000000, 0.657787100000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.085143950000000, 0.833737390000000, 0.482585920000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.526128680000000, 0.414364350000000, 0.672274400000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.026128680000000, 0.085635650000000, 0.827725600000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.026128680000000, 0.414364350000000, 0.827725600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.222184750000000, 0.250000000000000, 0.667289170000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.205926230000000, 0.016064700000000, 0.507057960000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.027506800000000, 0.090733220000000, 0.157787100000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.527506800000000, 0.409266780000000, 0.342212900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.794073770000000, 0.516064700000000, 0.492942040000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.777815250000000, 0.750000000000000, 0.332710830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.302672390000000, 0.750000000000000, 0.841934420000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.972493200000000, 0.909266780000000, 0.842212900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.973871320000000, 0.914364350000000, 0.172274400000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.802672390000000, 0.750000000000000, 0.658065580000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.722184750000000, 0.250000000000000, 0.832710830000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.472493200000000, 0.909266780000000, 0.657787100000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.697327610000000, 0.250000000000000, 0.158065580000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.526128680000000, 0.085635650000000, 0.672274400000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.914856050000000, 0.333737390000000, 0.517414080000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.414856050000000, 0.166262610000000, 0.982585920000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.294073770000000, 0.983935300000000, 0.007057960000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.585143950000000, 0.833737390000000, 0.017414080000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.527506800000000, 0.090733220000000, 0.342212900000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.473871320000000, 0.585635650000000, 0.327725600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.414856050000000, 0.333737390000000, 0.982585920000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.205926230000000, 0.483935300000000, 0.507057960000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.585143950000000, 0.666262610000000, 0.017414080000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.294073770000000, 0.516064700000000, 0.007057960000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.197327610000000, 0.250000000000000, 0.341934420000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.027506800000000, 0.409266780000000, 0.157787100000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.473871320000000, 0.914364350000000, 0.327725600000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.085143950000000, 0.666262610000000, 0.482585920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.972493200000000, 0.590733220000000, 0.842212900000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.914856050000000, 0.166262610000000, 0.517414080000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.705926230000000, 0.016064700000000, 0.992942040000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.794073770000000, 0.983935300000000, 0.492942040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.277815250000000, 0.750000000000000, 0.167289170000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.973871320000000, 0.585635650000000, 0.172274400000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.705926230000000, 0.483935300000000, 0.992942040000000 ] mass: 15.999400 reduced_to: 68supercell: lattice: - [ 13.072177180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.588387300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.293975290000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.356759385000000, 0.863757210000000, 0.228779750000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.856759385000000, 0.863757210000000, 0.228779750000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.264490430000000, 0.934146290000000, 0.877005930000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.764490430000000, 0.934146290000000, 0.877005930000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.393240615000000, 0.363757210000000, 0.728779750000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.893240615000000, 0.363757210000000, 0.728779750000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.106759385000000, 0.636242790000000, 0.271220250000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.606759385000000, 0.636242790000000, 0.271220250000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.235509570000000, 0.434146290000000, 0.122994070000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.735509570000000, 0.434146290000000, 0.122994070000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.485509570000000, 0.065853710000000, 0.377005930000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.985509570000000, 0.065853710000000, 0.377005930000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 13 coordinates: [ 0.014490430000000, 0.565853710000000, 0.622994070000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.514490430000000, 0.565853710000000, 0.622994070000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.485509570000000, 0.434146290000000, 0.377005930000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.985509570000000, 0.434146290000000, 0.377005930000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 17 coordinates: [ 0.014490430000000, 0.934146290000000, 0.622994070000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.514490430000000, 0.934146290000000, 0.622994070000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.393240615000000, 0.136242790000000, 0.728779750000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.893240615000000, 0.136242790000000, 0.728779750000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.106759385000000, 0.863757210000000, 0.271220250000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.606759385000000, 0.863757210000000, 0.271220250000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.235509570000000, 0.065853710000000, 0.122994070000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.735509570000000, 0.065853710000000, 0.122994070000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 25 coordinates: [ 0.143240615000000, 0.136242790000000, 0.771220250000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.643240615000000, 0.136242790000000, 0.771220250000000 ] mass: 65.380000 reduced_to: 25 - 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