# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ba00ed4-d821-4b54-8eb8-f2e7555caac4/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 SrZnO2 / Pnma (62) / materials id 5637](https://mdr.nims.go.jp/datasets/4810ae0c-cfdf-4845-b93f-8ef5de9a944b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.806772330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.325786900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.279820910000000 ] # c points: - symbol: O # 1 coordinates: [ 0.238109750000000, 0.250000000000000, 0.960670290000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.761890250000000, 0.750000000000000, 0.039329710000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.738109750000000, 0.250000000000000, 0.539329710000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.261890250000000, 0.750000000000000, 0.460670290000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.444539380000000, 0.250000000000000, 0.241200510000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.055460620000000, 0.750000000000000, 0.741200510000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.944539380000000, 0.250000000000000, 0.258799490000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.555460620000000, 0.750000000000000, 0.758799490000000 ] mass: 15.999400 - symbol: Zn # 9 coordinates: [ 0.800463770000000, 0.750000000000000, 0.629119780000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.300463770000000, 0.750000000000000, 0.870880220000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.199536230000000, 0.250000000000000, 0.370880220000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.699536230000000, 0.250000000000000, 0.129119780000000 ] mass: 65.380000 - symbol: Sr # 13 coordinates: [ 0.314860480000000, 0.250000000000000, 0.632372880000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.685139520000000, 0.750000000000000, 0.367627120000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.814860480000000, 0.250000000000000, 0.867627120000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.185139520000000, 0.750000000000000, 0.132372880000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.172212710120150, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.300680720102662, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088653889807192 ] # c*unit_cell: lattice: - [ 5.806772330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.325786900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.279820910000000 ] # c points: - symbol: O # 1 coordinates: [ 0.238109750000000, 0.250000000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.761890250000000, 0.750000000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.738109750000000, 0.250000000000000, 0.539329710000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.261890250000000, 0.750000000000000, 0.460670290000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.444539380000000, 0.250000000000000, 0.241200510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.055460620000000, 0.750000000000000, 0.741200510000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.944539380000000, 0.250000000000000, 0.258799490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.555460620000000, 0.750000000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.800463770000000, 0.750000000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.300463770000000, 0.750000000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.199536230000000, 0.250000000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.699536230000000, 0.250000000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.314860480000000, 0.250000000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.685139520000000, 0.750000000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.814860480000000, 0.250000000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.185139520000000, 0.750000000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 16supercell: lattice: - [ 11.613544660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.303147600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.279820910000000 ] # c points: - symbol: O # 1 coordinates: [ 0.119054875000000, 0.062500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.619054875000000, 0.062500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.119054875000000, 0.312500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.619054875000000, 0.312500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.119054875000000, 0.562500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.619054875000000, 0.562500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.119054875000000, 0.812500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.619054875000000, 0.812500000000000, 0.960670290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.380945125000000, 0.187500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.880945125000000, 0.187500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.380945125000000, 0.437500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.880945125000000, 0.437500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.380945125000000, 0.687500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.880945125000000, 0.687500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.380945125000000, 0.937500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.880945125000000, 0.937500000000000, 0.039329710000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: O # 35 coordinates: [ 0.222269690000000, 0.312500000000000, 0.241200510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.722269690000000, 0.312500000000000, 0.241200510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.222269690000000, 0.562500000000000, 0.241200510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.722269690000000, 0.562500000000000, 0.241200510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.222269690000000, 0.812500000000000, 0.241200510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.722269690000000, 0.812500000000000, 0.241200510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.027730310000000, 0.187500000000000, 0.741200510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.527730310000000, 0.187500000000000, 0.741200510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.027730310000000, 0.437500000000000, 0.741200510000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 53 coordinates: [ 0.472269690000000, 0.562500000000000, 0.258799490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.972269690000000, 0.562500000000000, 0.258799490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.472269690000000, 0.812500000000000, 0.258799490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.972269690000000, 0.812500000000000, 0.258799490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.277730310000000, 0.187500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.777730310000000, 0.187500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.277730310000000, 0.437500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.777730310000000, 0.437500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.277730310000000, 0.687500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.777730310000000, 0.687500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.277730310000000, 0.937500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.777730310000000, 0.937500000000000, 0.758799490000000 ] mass: 15.999400 reduced_to: 57 - symbol: Zn # 65 coordinates: [ 0.400231885000000, 0.187500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.900231885000000, 0.187500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.400231885000000, 0.437500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.900231885000000, 0.437500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.400231885000000, 0.687500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 70 coordinates: [ 0.900231885000000, 0.687500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 71 coordinates: [ 0.400231885000000, 0.937500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 72 coordinates: [ 0.900231885000000, 0.937500000000000, 0.629119780000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 73 coordinates: [ 0.150231885000000, 0.187500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.650231885000000, 0.187500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.150231885000000, 0.437500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.650231885000000, 0.437500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.150231885000000, 0.687500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.650231885000000, 0.687500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.150231885000000, 0.937500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.650231885000000, 0.937500000000000, 0.870880220000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.099768115000000, 0.062500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.599768115000000, 0.062500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.099768115000000, 0.312500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.599768115000000, 0.312500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.099768115000000, 0.562500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 86 coordinates: [ 0.599768115000000, 0.562500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 87 coordinates: [ 0.099768115000000, 0.812500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 88 coordinates: [ 0.599768115000000, 0.812500000000000, 0.370880220000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 89 coordinates: [ 0.349768115000000, 0.062500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.849768115000000, 0.062500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.349768115000000, 0.312500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.849768115000000, 0.312500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.349768115000000, 0.562500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 94 coordinates: [ 0.849768115000000, 0.562500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 95 coordinates: [ 0.349768115000000, 0.812500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 96 coordinates: [ 0.849768115000000, 0.812500000000000, 0.129119780000000 ] mass: 65.380000 reduced_to: 89 - symbol: Sr # 97 coordinates: [ 0.157430240000000, 0.062500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.657430240000000, 0.062500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.157430240000000, 0.312500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.657430240000000, 0.312500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.157430240000000, 0.562500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.657430240000000, 0.562500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.157430240000000, 0.812500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.657430240000000, 0.812500000000000, 0.632372880000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.342569760000000, 0.187500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.842569760000000, 0.187500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.342569760000000, 0.437500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.842569760000000, 0.437500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.342569760000000, 0.687500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.842569760000000, 0.687500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.342569760000000, 0.937500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.842569760000000, 0.937500000000000, 0.367627120000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 113 coordinates: [ 0.407430240000000, 0.062500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.907430240000000, 0.062500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.407430240000000, 0.312500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 116 coordinates: [ 0.907430240000000, 0.312500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 117 coordinates: [ 0.407430240000000, 0.562500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 118 coordinates: [ 0.907430240000000, 0.562500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 119 coordinates: [ 0.407430240000000, 0.812500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 120 coordinates: [ 0.907430240000000, 0.812500000000000, 0.867627120000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 121 coordinates: [ 0.092569760000000, 0.187500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 122 coordinates: [ 0.592569760000000, 0.187500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 123 coordinates: [ 0.092569760000000, 0.437500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 124 coordinates: [ 0.592569760000000, 0.437500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 125 coordinates: [ 0.092569760000000, 0.687500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 126 coordinates: [ 0.592569760000000, 0.687500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 127 coordinates: [ 0.092569760000000, 0.937500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 128 coordinates: [ 0.592569760000000, 0.937500000000000, 0.132372880000000 ] mass: 87.620000 reduced_to: 121born_effective_charge:- # 1 (O) - [ -1.758493280000000, 0.000000000000000, 0.023411900000000 ] - [ 0.000000000000000, -2.715079790000000, 0.000000000000000 ] - [ 0.109283140000000, 0.000000000000000, -2.306412110000000 ]- # 2 (O) - [ -1.758493280000000, 0.000000000000000, 0.023411900000000 ] - [ 0.000000000000000, -2.715079790000000, 0.000000000000000 ] - [ 0.109283140000000, 0.000000000000000, -2.306412110000000 ]- # 3 (O) - [ -1.758493280000000, 0.000000000000000, -0.023411900000000 ] - [ 0.000000000000000, -2.715079790000000, 0.000000000000000 ] - [ -0.109283140000000, 0.000000000000000, -2.306412110000000 ]- # 4 (O) - [ -1.758493280000000, 0.000000000000000, -0.023411900000000 ] - [ 0.000000000000000, -2.715079790000000, 0.000000000000000 ] - [ -0.109283140000000, 0.000000000000000, -2.306412110000000 ]- # 5 (O) - [ -2.558074210000000, 0.000000000000000, 0.351079910000000 ] - [ 0.000000000000000, -1.928638790000000, 0.000000000000000 ] - [ 0.075423470000000, 0.000000000000000, -2.193776360000000 ]- # 6 (O) - [ -2.558074210000000, 0.000000000000000, -0.351079910000000 ] - [ 0.000000000000000, -1.928638790000000, 0.000000000000000 ] - [ -0.075423470000000, 0.000000000000000, -2.193776360000000 ]- # 7 (O) - [ -2.558074210000000, 0.000000000000000, -0.351079910000000 ] - [ 0.000000000000000, -1.928638790000000, 0.000000000000000 ] - [ -0.075423470000000, 0.000000000000000, -2.193776360000000 ]- # 8 (O) - [ -2.558074210000000, 0.000000000000000, 0.351079910000000 ] - [ 0.000000000000000, -1.928638790000000, 0.000000000000000 ] - [ 0.075423470000000, 0.000000000000000, -2.193776360000000 ]- # 9 (Zn) - 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