# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c4bb2de-5d5e-4424-8be3-c17edbd2b033/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 Zn2SnO4 / Imma (74) / materials id 35493](https://mdr.nims.go.jp/datasets/7469a1b8-84d9-446c-93d8-31d054a14f52) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.001826210000000, 3.127034385000000, 4.341361065000000 ] # a - [ 3.001826210000000, -3.127034385000000, 4.341361065000000 ] # b - [ 3.001826210000000, 3.127034385000000, -4.341361065000000 ] # c points: - symbol: O # 1 coordinates: [ 0.252871280000000, 0.735645190000000, 0.517226090000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.718419100000000, 0.735645190000000, 0.982773910000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.251033380000000, 0.266352150000000, 0.515318770000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.251033380000000, 0.735714610000000, 0.984681230000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.748966620000000, 0.264285390000000, 0.015318770000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.748966620000000, 0.733647850000000, 0.484681230000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.281580900000000, 0.264354810000000, 0.017226090000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.747128720000000, 0.264354810000000, 0.482773910000000 ] mass: 15.999400 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Zn # 11 coordinates: [ 0.891673360000000, 0.141673360000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.108326640000000, 0.858326640000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.159895907252712, 0.115171254478462 ] # a* - [ 0.166565272278038, 0.000000000000000, 0.115171254478462 ] # b* - [ 0.166565272278038, 0.159895907252712, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.003652420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.254068770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.682722130000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.017226090000000, 0.235645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.482773910000000, 0.235645190000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.265318770000000, 0.250000000000000, 0.001033380000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.734681230000000, 0.250000000000000, 0.001033380000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.765318770000000, 0.250000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.234681230000000, 0.250000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.017226090000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.482773910000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.517226090000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.982773910000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.765318770000000, 0.750000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.234681230000000, 0.750000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.265318770000000, 0.750000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.734681230000000, 0.750000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.517226090000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.982773910000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 8 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.641673360000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.250000000000000, 0.858326640000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.750000000000000, 0.141673360000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.358326640000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 24supercell: lattice: - [ 12.007304840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.508137540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.682722130000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.008613045000000, 0.235645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.008613045000000, 0.235645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.508613045000000, 0.235645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.508613045000000, 0.235645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.241386955000000, 0.235645190000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 15 coordinates: [ 0.367340615000000, 0.625000000000000, 0.001033380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.867340615000000, 0.625000000000000, 0.001033380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.382659385000000, 0.125000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.882659385000000, 0.125000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.382659385000000, 0.625000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.882659385000000, 0.625000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.117340615000000, 0.125000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.617340615000000, 0.125000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.117340615000000, 0.625000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.617340615000000, 0.625000000000000, 0.498966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.008613045000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.008613045000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.508613045000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.508613045000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.241386955000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.241386955000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.741386955000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.741386955000000, 0.264354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.258613045000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.258613045000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.758613045000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.758613045000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.491386955000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.491386955000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.991386955000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.991386955000000, 0.735645190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.382659385000000, 0.375000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.882659385000000, 0.375000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.382659385000000, 0.875000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.882659385000000, 0.875000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.117340615000000, 0.375000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.617340615000000, 0.375000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.117340615000000, 0.875000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.617340615000000, 0.875000000000000, 0.501033380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.132659385000000, 0.375000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.632659385000000, 0.375000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.132659385000000, 0.875000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.632659385000000, 0.875000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.367340615000000, 0.375000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.867340615000000, 0.375000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.367340615000000, 0.875000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.867340615000000, 0.875000000000000, 0.998966620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.258613045000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.258613045000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.758613045000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.758613045000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.491386955000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.491386955000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.991386955000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.991386955000000, 0.764354810000000 ] mass: 15.999400 reduced_to: 29 - symbol: Sn # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Zn # 81 coordinates: [ 0.250000000000000, 0.125000000000000, 0.641673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.750000000000000, 0.125000000000000, 0.641673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.250000000000000, 0.625000000000000, 0.641673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.625000000000000, 0.641673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.125000000000000, 0.858326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.125000000000000, 0.858326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.000000000000000, 0.625000000000000, 0.858326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.500000000000000, 0.625000000000000, 0.858326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.375000000000000, 0.141673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.375000000000000, 0.141673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 99 coordinates: [ 0.000000000000000, 0.875000000000000, 0.141673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 100 coordinates: [ 0.500000000000000, 0.875000000000000, 0.141673360000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 101 coordinates: [ 0.250000000000000, 0.375000000000000, 0.358326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 102 coordinates: [ 0.750000000000000, 0.375000000000000, 0.358326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 103 coordinates: [ 0.250000000000000, 0.875000000000000, 0.358326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 104 coordinates: [ 0.750000000000000, 0.875000000000000, 0.358326640000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 105 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 106 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 107 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 108 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 109 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 110 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 111 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 112 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.699581700000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.231622850000000, 0.246435140000000 ] - [ -0.000000000000000, 0.194711930000000, -2.118795630000000 ]- # 2 (O) - [ -1.699581700000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.231622850000000, -0.246435140000000 ] - [ -0.000000000000000, -0.194711930000000, -2.118795630000000 ]- # 3 (O) - [ -2.227853930000000, 0.000000000000000, -0.276849000000000 ] - [ 0.000000000000000, -2.177783230000000, 0.000000000000000 ] - [ -0.304514790000000, -0.000000000000000, -1.967878520000000 ]- # 4 (O) - [ -2.227853930000000, 0.000000000000000, 0.276849000000000 ] - [ 0.000000000000000, -2.177783230000000, -0.000000000000000 ] - [ 0.304514790000000, 0.000000000000000, -1.967878520000000 ]- # 5 (O) - [ -2.227853930000000, 0.000000000000000, 0.276849000000000 ] - [ 0.000000000000000, -2.177783230000000, -0.000000000000000 ] - [ 0.304514790000000, 0.000000000000000, -1.967878520000000 ]- # 6 (O) - 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