# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36a88d4e-2aee-41be-b5a5-ad0e737e9af6/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 ZnBr2 / I4_1/acd (142) / materials id 647579](https://mdr.nims.go.jp/datasets/3c4a34cf-a790-442f-a34f-8f21ac8fd77e) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.782462205000000, 5.782462205000000, 10.711900235000000 ] # a - [ 5.782462205000000, -5.782462205000000, 10.711900235000000 ] # b - [ 5.782462205000000, 5.782462205000000, -10.711900235000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.956299140000000, 0.937467500000000, 0.768036360000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.438262780000000, 0.919431140000000, 0.731963640000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.669431140000000, 0.437467500000000, 0.981168360000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.938262780000000, 0.206299140000000, 0.518831640000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.293700860000000, 0.561737220000000, 0.481168360000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.311737220000000, 0.330568860000000, 0.768036360000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.080568860000000, 0.812532500000000, 0.518831640000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.562532500000000, 0.543700860000000, 0.231963640000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.169431140000000, 0.188262780000000, 0.231963640000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.187467500000000, 0.706299140000000, 0.268036360000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.793700860000000, 0.312532500000000, 0.731963640000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.062532500000000, 0.830568860000000, 0.018831640000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.811737220000000, 0.043700860000000, 0.981168360000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.580568860000000, 0.061737220000000, 0.268036360000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.687467500000000, 0.419431140000000, 0.481168360000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.456299140000000, 0.688262780000000, 0.018831640000000 ] mass: 65.380000 - symbol: Br # 17 coordinates: [ 0.853111880000000, 0.375000000000000, 0.978111880000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.257184760000000, 0.518480800000000, 0.774945160000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.732239600000000, 0.493535640000000, 0.725054840000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.631620880000000, 0.631620880000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.743535640000000, 0.482239600000000, 0.225054840000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.492815240000000, 0.731519200000000, 0.725054840000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.517760400000000, 0.742815240000000, 0.261296040000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.131620880000000, 0.131620880000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.017760400000000, 0.756464360000000, 0.774945160000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.268480800000000, 0.993535640000000, 0.761296040000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.118379120000000, 0.618379120000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.125000000000000, 0.646888120000000, 0.021888120000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.757184760000000, 0.982239600000000, 0.738703960000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.353111880000000, 0.375000000000000, 0.478111880000000 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.618379120000000, 0.118379120000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.625000000000000, 0.103111880000000, 0.978111880000000 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.625000000000000, 0.603111880000000, 0.478111880000000 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.896888120000000, 0.875000000000000, 0.521888120000000 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.481519200000000, 0.256464360000000, 0.738703960000000 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.243535640000000, 0.018480800000000, 0.261296040000000 ] mass: 79.904000 - symbol: Br # 37 coordinates: [ 0.381620880000000, 0.881620880000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 38 coordinates: [ 0.768480800000000, 0.007184760000000, 0.274945160000000 ] mass: 79.904000 - symbol: Br # 39 coordinates: [ 0.992815240000000, 0.267760400000000, 0.761296040000000 ] mass: 79.904000 - symbol: Br # 40 coordinates: [ 0.506464360000000, 0.231519200000000, 0.238703960000000 ] mass: 79.904000 - symbol: Br # 41 coordinates: [ 0.881620880000000, 0.381620880000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 42 coordinates: [ 0.232239600000000, 0.507184760000000, 0.238703960000000 ] mass: 79.904000 - symbol: Br # 43 coordinates: [ 0.396888120000000, 0.875000000000000, 0.021888120000000 ] mass: 79.904000 - symbol: Br # 44 coordinates: [ 0.868379120000000, 0.868379120000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 45 coordinates: [ 0.006464360000000, 0.767760400000000, 0.274945160000000 ] mass: 79.904000 - symbol: Br # 46 coordinates: [ 0.125000000000000, 0.146888120000000, 0.521888120000000 ] mass: 79.904000 - symbol: Br # 47 coordinates: [ 0.368379120000000, 0.368379120000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 48 coordinates: [ 0.981519200000000, 0.242815240000000, 0.225054840000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.086468355913794, 0.046677059068036 ] # a* - [ 0.086468355913794, 0.000000000000000, 0.046677059068036 ] # b* - [ 0.086468355913794, 0.086468355913794, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.564924410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.564924410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.423800470000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.374602360000000, 0.393434000000000, 0.562865140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.606566000000000, 0.125397640000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.874602360000000, 0.106566000000000, 0.562865140000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.893434000000000, 0.625397640000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.374602360000000, 0.106566000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.893434000000000, 0.874602360000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.625397640000000, 0.893434000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.106566000000000, 0.125397640000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.625397640000000, 0.606566000000000, 0.562865140000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.393434000000000, 0.874602360000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.125397640000000, 0.606566000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.393434000000000, 0.625397640000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.606566000000000, 0.374602360000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.874602360000000, 0.393434000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.106566000000000, 0.374602360000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.125397640000000, 0.893434000000000, 0.562865140000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.874602360000000, 0.893434000000000, 0.062865140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.106566000000000, 0.625397640000000, 0.812865140000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.374602360000000, 0.606566000000000, 0.062865140000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.393434000000000, 0.125397640000000, 0.812865140000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.874602360000000, 0.606566000000000, 0.687134860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.393434000000000, 0.374602360000000, 0.937134860000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.125397640000000, 0.393434000000000, 0.687134860000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.606566000000000, 0.625397640000000, 0.937134860000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 25 coordinates: [ 0.125397640000000, 0.106566000000000, 0.062865140000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 26 coordinates: [ 0.893434000000000, 0.374602360000000, 0.812865140000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 27 coordinates: [ 0.625397640000000, 0.106566000000000, 0.687134860000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 28 coordinates: [ 0.893434000000000, 0.125397640000000, 0.937134860000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 29 coordinates: [ 0.106566000000000, 0.874602360000000, 0.937134860000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 30 coordinates: [ 0.374602360000000, 0.893434000000000, 0.687134860000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 31 coordinates: [ 0.606566000000000, 0.874602360000000, 0.812865140000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 32 coordinates: [ 0.625397640000000, 0.393434000000000, 0.062865140000000 ] mass: 65.380000 reduced_to: 16 - symbol: Br # 33 coordinates: [ 0.250000000000000, 0.728111880000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.018120600000000, 0.756824560000000, 0.500360200000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.243175440000000, 0.481879400000000, 0.250360200000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.131620880000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.981879400000000, 0.243175440000000, 0.500360200000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.481879400000000, 0.243175440000000, 0.249639800000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.243175440000000, 0.018120600000000, 0.499639800000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131620880000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.256824560000000, 0.518120600000000, 0.499639800000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.743175440000000, 0.018120600000000, 0.250360200000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.618379120000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.271888120000000, 0.750000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.481879400000000, 0.256824560000000, 0.500360200000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.250000000000000, 0.228111880000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.618379120000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.728111880000000, 0.250000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.228111880000000, 0.250000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.771888120000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.756824560000000, 0.981879400000000, 0.499639800000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.518120600000000, 0.743175440000000, 0.500360200000000 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.381620880000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.756824560000000, 0.518120600000000, 0.250360200000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.018120600000000, 0.743175440000000, 0.249639800000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.981879400000000, 0.256824560000000, 0.249639800000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.381620880000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.256824560000000, 0.981879400000000, 0.250360200000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.750000000000000, 0.271888120000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.368379120000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.518120600000000, 0.756824560000000, 0.249639800000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.771888120000000, 0.750000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368379120000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.743175440000000, 0.481879400000000, 0.499639800000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.750000000000000, 0.228111880000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 66 coordinates: [ 0.518120600000000, 0.256824560000000, 0.000360200000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 67 coordinates: [ 0.743175440000000, 0.981879400000000, 0.750360200000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.631620880000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 69 coordinates: [ 0.481879400000000, 0.743175440000000, 0.000360200000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 70 coordinates: [ 0.981879400000000, 0.743175440000000, 0.749639800000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 71 coordinates: [ 0.743175440000000, 0.518120600000000, 0.999639800000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.631620880000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 73 coordinates: [ 0.756824560000000, 0.018120600000000, 0.999639800000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 74 coordinates: [ 0.243175440000000, 0.518120600000000, 0.750360200000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 75 coordinates: [ 0.500000000000000, 0.000000000000000, 0.118379120000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 76 coordinates: [ 0.771888120000000, 0.250000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 77 coordinates: [ 0.981879400000000, 0.756824560000000, 0.000360200000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 78 coordinates: [ 0.750000000000000, 0.728111880000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.118379120000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 80 coordinates: [ 0.228111880000000, 0.750000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 81 coordinates: [ 0.728111880000000, 0.750000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 82 coordinates: [ 0.250000000000000, 0.271888120000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 83 coordinates: [ 0.256824560000000, 0.481879400000000, 0.999639800000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 84 coordinates: [ 0.018120600000000, 0.243175440000000, 0.000360200000000 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.881620880000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 86 coordinates: [ 0.256824560000000, 0.018120600000000, 0.750360200000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 87 coordinates: [ 0.518120600000000, 0.243175440000000, 0.749639800000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 88 coordinates: [ 0.481879400000000, 0.756824560000000, 0.749639800000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 89 coordinates: [ 0.500000000000000, 0.000000000000000, 0.881620880000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 90 coordinates: [ 0.756824560000000, 0.481879400000000, 0.750360200000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 91 coordinates: [ 0.250000000000000, 0.771888120000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 92 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868379120000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 93 coordinates: [ 0.018120600000000, 0.256824560000000, 0.749639800000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 94 coordinates: [ 0.271888120000000, 0.250000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.868379120000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 96 coordinates: [ 0.243175440000000, 0.981879400000000, 0.999639800000000 ] mass: 79.904000 reduced_to: 64supercell: lattice: - [ 11.564924410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.564924410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.423800470000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.374602360000000, 0.393434000000000, 0.562865140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.606566000000000, 0.125397640000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.874602360000000, 0.106566000000000, 0.562865140000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.893434000000000, 0.625397640000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.374602360000000, 0.106566000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.893434000000000, 0.874602360000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.625397640000000, 0.893434000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.106566000000000, 0.125397640000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.625397640000000, 0.606566000000000, 0.562865140000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.393434000000000, 0.874602360000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.125397640000000, 0.606566000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.393434000000000, 0.625397640000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.606566000000000, 0.374602360000000, 0.437134860000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.874602360000000, 0.393434000000000, 0.187134860000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.106566000000000, 0.374602360000000, 0.312865140000000 ] mass: 65.380000 reduced_to: 15 - 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