# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/145386cf-425d-493b-b064-9de8b571dca8/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 Na3CuO2 / P2_1/c (14) / materials id 755530](https://mdr.nims.go.jp/datasets/93d929c6-01ea-4b9d-ae12-d49c3b8c73bf) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.753319160000000, 0.000000000000000, -0.007213410000000 ] # a - [ 0.000000000000000, 8.709115920000000, 0.000000000000000 ] # b - [ -2.810425130000000, 0.000000000000000, 7.166926670000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.754761550000000, 0.532436100000000, 0.998624870000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.741684560000000, 0.969964440000000, 0.874625000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.238606420000000, 0.784290710000000, 0.811082140000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.258315440000000, 0.469964440000000, 0.625375000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.761393580000000, 0.284290710000000, 0.688917860000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.245238450000000, 0.032436100000000, 0.501375130000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.754761550000000, 0.967563900000000, 0.498624870000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.238606420000000, 0.715709290000000, 0.311082140000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.741684560000000, 0.530035560000000, 0.374625000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.761393580000000, 0.215709290000000, 0.188917860000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.258315440000000, 0.030035560000000, 0.125375000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.245238450000000, 0.467563900000000, 0.001375130000000 ] mass: 22.989769 - symbol: Cu # 13 coordinates: [ 0.295216680000000, 0.178765610000000, 0.828317630000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.704783320000000, 0.678765610000000, 0.671682370000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.295216680000000, 0.321234390000000, 0.328317630000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.704783320000000, 0.821234390000000, 0.171682370000000 ] mass: 63.546000 - symbol: O # 17 coordinates: [ 0.528798720000000, 0.323248420000000, 0.884238710000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.056680560000000, 0.036153880000000, 0.778254850000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.471201280000000, 0.823248420000000, 0.615761290000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.943319440000000, 0.536153880000000, 0.721745150000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.056680560000000, 0.463846120000000, 0.278254850000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.528798720000000, 0.176751580000000, 0.384238710000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.943319440000000, 0.963846120000000, 0.221745150000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.471201280000000, 0.676751580000000, 0.115761290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173898208993721, 0.000000000000000, 0.068192116247500 ] # a* - [ 0.000000000000000, 0.114822217224547, 0.000000000000000 ] # b* - [ 0.000175026079866, 0.000000000000000, 0.139598456041306 ] # c*unit_cell: lattice: - [ 5.753319160000000, 0.000000000000000, -0.007213410000000 ] # a - [ 0.000000000000000, 8.709115920000000, 0.000000000000000 ] # b - [ -2.810425130000000, 0.000000000000000, 7.166926670000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.754761550000000, 0.532436100000000, 0.998624870000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.741684560000000, 0.969964440000000, 0.874625000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.238606420000000, 0.784290710000000, 0.811082140000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.258315440000000, 0.469964440000000, 0.625375000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.761393580000000, 0.284290710000000, 0.688917860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.245238450000000, 0.032436100000000, 0.501375130000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.754761550000000, 0.967563900000000, 0.498624870000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.238606420000000, 0.715709290000000, 0.311082140000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.741684560000000, 0.530035560000000, 0.374625000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.761393580000000, 0.215709290000000, 0.188917860000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.258315440000000, 0.030035560000000, 0.125375000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.245238450000000, 0.467563900000000, 0.001375130000000 ] mass: 22.989769 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.295216680000000, 0.178765610000000, 0.828317630000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.704783320000000, 0.678765610000000, 0.671682370000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.295216680000000, 0.321234390000000, 0.328317630000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.704783320000000, 0.821234390000000, 0.171682370000000 ] mass: 63.546000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.528798720000000, 0.323248420000000, 0.884238710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.056680560000000, 0.036153880000000, 0.778254850000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.471201280000000, 0.823248420000000, 0.615761290000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.943319440000000, 0.536153880000000, 0.721745150000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.056680560000000, 0.463846120000000, 0.278254850000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.528798720000000, 0.176751580000000, 0.384238710000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.943319440000000, 0.963846120000000, 0.221745150000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.471201280000000, 0.676751580000000, 0.115761290000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 11.506638320000000, 0.000000000000000, -0.014426820000000 ] # a - [ 0.000000000000000, 8.709115920000000, 0.000000000000000 ] # b - [ -5.620850260000000, 0.000000000000000, 14.333853339999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.377380775000000, 0.532436100000000, 0.499312435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.877380775000000, 0.532436100000000, 0.499312435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.377380775000000, 0.532436100000000, 0.999312435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.877380775000000, 0.532436100000000, 0.999312435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.370842280000000, 0.969964440000000, 0.437312500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.870842280000000, 0.969964440000000, 0.437312500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.370842280000000, 0.969964440000000, 0.937312500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.870842280000000, 0.969964440000000, 0.937312500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.119303210000000, 0.784290710000000, 0.405541070000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.619303210000000, 0.784290710000000, 0.405541070000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.119303210000000, 0.784290710000000, 0.905541070000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.619303210000000, 0.784290710000000, 0.905541070000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.129157720000000, 0.469964440000000, 0.312687500000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.629157720000000, 0.469964440000000, 0.312687500000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.129157720000000, 0.469964440000000, 0.812687500000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.629157720000000, 0.469964440000000, 0.812687500000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.380696790000000, 0.284290710000000, 0.344458930000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.880696790000000, 0.284290710000000, 0.344458930000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.380696790000000, 0.284290710000000, 0.844458930000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.880696790000000, 0.284290710000000, 0.844458930000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.122619225000000, 0.032436100000000, 0.250687565000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.622619225000000, 0.032436100000000, 0.250687565000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.122619225000000, 0.032436100000000, 0.750687565000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.622619225000000, 0.032436100000000, 0.750687565000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.377380775000000, 0.967563900000000, 0.249312435000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.877380775000000, 0.967563900000000, 0.249312435000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.377380775000000, 0.967563900000000, 0.749312435000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.877380775000000, 0.967563900000000, 0.749312435000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.119303210000000, 0.715709290000000, 0.155541070000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.619303210000000, 0.715709290000000, 0.155541070000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.119303210000000, 0.715709290000000, 0.655541070000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.619303210000000, 0.715709290000000, 0.655541070000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.370842280000000, 0.530035560000000, 0.187312500000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.870842280000000, 0.530035560000000, 0.187312500000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.370842280000000, 0.530035560000000, 0.687312500000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.870842280000000, 0.530035560000000, 0.687312500000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.380696790000000, 0.215709290000000, 0.094458930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.880696790000000, 0.215709290000000, 0.094458930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.380696790000000, 0.215709290000000, 0.594458930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.880696790000000, 0.215709290000000, 0.594458930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.129157720000000, 0.030035560000000, 0.062687500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.629157720000000, 0.030035560000000, 0.062687500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.129157720000000, 0.030035560000000, 0.562687500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.629157720000000, 0.030035560000000, 0.562687500000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.122619225000000, 0.467563900000000, 0.000687565000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.622619225000000, 0.467563900000000, 0.000687565000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.122619225000000, 0.467563900000000, 0.500687565000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.622619225000000, 0.467563900000000, 0.500687565000000 ] mass: 22.989769 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.147608340000000, 0.178765610000000, 0.414158815000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.647608340000000, 0.178765610000000, 0.414158815000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.147608340000000, 0.178765610000000, 0.914158815000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.647608340000000, 0.178765610000000, 0.914158815000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.352391660000000, 0.678765610000000, 0.335841185000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.852391660000000, 0.678765610000000, 0.335841185000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.352391660000000, 0.678765610000000, 0.835841185000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.852391660000000, 0.678765610000000, 0.835841185000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.147608340000000, 0.321234390000000, 0.164158815000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.647608340000000, 0.321234390000000, 0.164158815000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.147608340000000, 0.321234390000000, 0.664158815000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.647608340000000, 0.321234390000000, 0.664158815000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.352391660000000, 0.821234390000000, 0.085841185000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.852391660000000, 0.821234390000000, 0.085841185000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.352391660000000, 0.821234390000000, 0.585841185000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.852391660000000, 0.821234390000000, 0.585841185000000 ] mass: 63.546000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.264399360000000, 0.323248420000000, 0.442119355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.764399360000000, 0.323248420000000, 0.442119355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.264399360000000, 0.323248420000000, 0.942119355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.764399360000000, 0.323248420000000, 0.942119355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.028340280000000, 0.036153880000000, 0.389127425000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.528340280000000, 0.036153880000000, 0.389127425000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.028340280000000, 0.036153880000000, 0.889127425000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.528340280000000, 0.036153880000000, 0.889127425000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.235600640000000, 0.823248420000000, 0.307880645000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.735600640000000, 0.823248420000000, 0.307880645000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.235600640000000, 0.823248420000000, 0.807880645000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.735600640000000, 0.823248420000000, 0.807880645000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.471659720000000, 0.536153880000000, 0.360872575000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.971659720000000, 0.536153880000000, 0.360872575000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.471659720000000, 0.536153880000000, 0.860872575000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.971659720000000, 0.536153880000000, 0.860872575000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.028340280000000, 0.463846120000000, 0.139127425000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.528340280000000, 0.463846120000000, 0.139127425000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.028340280000000, 0.463846120000000, 0.639127425000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.528340280000000, 0.463846120000000, 0.639127425000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.264399360000000, 0.176751580000000, 0.192119355000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.764399360000000, 0.176751580000000, 0.192119355000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.264399360000000, 0.176751580000000, 0.692119355000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.764399360000000, 0.176751580000000, 0.692119355000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.471659720000000, 0.963846120000000, 0.110872575000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.971659720000000, 0.963846120000000, 0.110872575000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.471659720000000, 0.963846120000000, 0.610872575000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.971659720000000, 0.963846120000000, 0.610872575000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.235600640000000, 0.676751580000000, 0.057880645000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.735600640000000, 0.676751580000000, 0.057880645000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.235600640000000, 0.676751580000000, 0.557880645000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.735600640000000, 0.676751580000000, 0.557880645000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 0.923849740000000, 0.013713640000000, 0.018970870000000 ] - [ -0.030164030000000, 1.072240950000000, -0.012243150000000 ] - [ -0.045014980000000, 0.020835260000000, 1.072443360000000 ]- # 2 (Na) - [ 1.033417510000000, -0.032572370000000, -0.097251130000000 ] - [ 0.015888430000000, 1.051011760000000, -0.023279950000000 ] - [ -0.053877940000000, 0.004747780000000, 1.012497880000000 ]- # 3 (Na) - [ 1.109948880000000, 0.077399770000000, 0.077188910000000 ] - [ 0.010701980000000, 0.988804250000000, 0.041590290000000 ] - [ 0.096908600000000, 0.028192210000000, 0.975589100000000 ]- # 4 (Na) - [ 1.033417510000000, 0.032572370000000, -0.097251130000000 ] - [ -0.015888430000000, 1.051011760000000, 0.023279950000000 ] - [ -0.053877940000000, -0.004747780000000, 1.012497880000000 ]- # 5 (Na) - [ 1.109948880000000, -0.077399770000000, 0.077188910000000 ] - [ -0.010701980000000, 0.988804250000000, -0.041590290000000 ] - [ 0.096908600000000, -0.028192210000000, 0.975589100000000 ]- # 6 (Na) - [ 0.923849740000000, -0.013713640000000, 0.018970870000000 ] - [ 0.030164030000000, 1.072240950000000, 0.012243150000000 ] - [ -0.045014980000000, -0.020835260000000, 1.072443360000000 ]- # 7 (Na) - [ 0.923849740000000, -0.013713640000000, 0.018970870000000 ] - [ 0.030164030000000, 1.072240950000000, 0.012243150000000 ] - [ -0.045014980000000, -0.020835260000000, 1.072443360000000 ]- # 8 (Na) - [ 1.109948880000000, -0.077399770000000, 0.077188910000000 ] - [ -0.010701980000000, 0.988804250000000, -0.041590290000000 ] - [ 0.096908600000000, -0.028192210000000, 0.975589100000000 ]- # 9 (Na) - [ 1.033417510000000, 0.032572370000000, -0.097251130000000 ] - [ -0.015888430000000, 1.051011760000000, 0.023279950000000 ] - [ -0.053877940000000, -0.004747780000000, 1.012497880000000 ]- # 10 (Na) - [ 1.109948880000000, 0.077399770000000, 0.077188910000000 ] - [ 0.010701980000000, 0.988804250000000, 0.041590290000000 ] - [ 0.096908600000000, 0.028192210000000, 0.975589100000000 ]- # 11 (Na) - [ 1.033417510000000, -0.032572370000000, -0.097251130000000 ] - [ 0.015888430000000, 1.051011760000000, -0.023279950000000 ] - [ -0.053877940000000, 0.004747780000000, 1.012497880000000 ]- # 12 (Na) - [ 0.923849740000000, 0.013713640000000, 0.018970870000000 ] - [ -0.030164030000000, 1.072240950000000, -0.012243150000000 ] - [ -0.045014980000000, 0.020835260000000, 1.072443360000000 ]- # 13 (Cu) - [ 0.359491660000000, 1.073902120000000, 0.338563330000000 ] - [ 1.181236540000000, 0.448878620000000, 0.415654480000000 ] - [ 0.325180590000000, 0.359451290000000, -0.607875720000000 ]- # 14 (Cu) - [ 0.359491660000000, -1.073902120000000, 0.338563330000000 ] - [ -1.181236540000000, 0.448878620000000, -0.415654480000000 ] - [ 0.325180590000000, -0.359451290000000, -0.607875720000000 ]- # 15 (Cu) - [ 0.359491660000000, -1.073902120000000, 0.338563330000000 ] - [ -1.181236540000000, 0.448878620000000, -0.415654480000000 ] - [ 0.325180590000000, -0.359451290000000, -0.607875720000000 ]- # 16 (Cu) - [ 0.359491660000000, 1.073902120000000, 0.338563330000000 ] - [ 1.181236540000000, 0.448878620000000, 0.415654480000000 ] - [ 0.325180590000000, 0.359451290000000, -0.607875720000000 ]- # 17 (O) - [ -1.602809740000000, -0.613766300000000, -0.129233380000000 ] - [ -0.590934560000000, -1.804613300000000, -0.187644950000000 ] - [ -0.103645880000000, -0.178867550000000, -1.274482630000000 ]- # 18 (O) - [ -1.823898070000000, -0.594083330000000, -0.208238580000000 ] - [ -0.638136200000000, -1.756322260000000, -0.187144050000000 ] - [ -0.219550390000000, -0.180632980000000, -1.178172000000000 ]- # 19 (O) - [ -1.602809740000000, 0.613766300000000, -0.129233380000000 ] - [ 0.590934560000000, -1.804613300000000, 0.187644950000000 ] - [ -0.103645880000000, 0.178867550000000, -1.274482630000000 ]- # 20 (O) - [ -1.823898070000000, 0.594083330000000, -0.208238580000000 ] - [ 0.638136200000000, -1.756322260000000, 0.187144050000000 ] - [ -0.219550390000000, 0.180632980000000, -1.178172000000000 ]- # 21 (O) - [ -1.823898070000000, 0.594083330000000, -0.208238580000000 ] - [ 0.638136200000000, -1.756322260000000, 0.187144050000000 ] - [ -0.219550390000000, 0.180632980000000, -1.178172000000000 ]- # 22 (O) - [ -1.602809740000000, 0.613766300000000, -0.129233380000000 ] - [ 0.590934560000000, -1.804613300000000, 0.187644950000000 ] - [ -0.103645880000000, 0.178867550000000, -1.274482630000000 ]- # 23 (O) - [ -1.823898070000000, -0.594083330000000, -0.208238580000000 ] - [ -0.638136200000000, -1.756322260000000, -0.187144050000000 ] - [ -0.219550390000000, -0.180632980000000, -1.178172000000000 ]- # 24 (O) - [ -1.602809740000000, -0.613766300000000, -0.129233380000000 ] - [ -0.590934560000000, -1.804613300000000, -0.187644950000000 ] - [ -0.103645880000000, -0.178867550000000, -1.274482630000000 ]dielectric_constant: - [ 3.490740170000000, 0.000000000000000, -0.001469530000000 ] - [ 0.000000000000000, 3.650002320000000, 0.000000000000000 ] - [ -0.001469050000000, 0.000000000000000, 3.487888570000000 ]displacements:- atom: 1 displacement: [ 0.0099999921401584, 0.0000000000000000, -0.0000125378136164 ] forces: - [ -0.0328419700000000, -0.0057495900000000, -0.0072991600000000 ] - [ 0.0010741700000000, 0.0001840300000000, -0.0002535100000000 ] - [ 0.0003150700000000, 0.0002243800000000, -0.0003834000000000 ] - [ 0.0003139200000000, 0.0002110800000000, -0.0001419000000000 ] - [ -0.0009122600000000, 0.0003907800000000, 0.0003040000000000 ] - [ 0.0003235000000000, -0.0000168600000000, 0.0000601100000000 ] - [ -0.0001526000000000, -0.0000086300000000, -0.0000218900000000 ] - [ -0.0001279500000000, 0.0000362600000000, 0.0002106300000000 ] - [ 0.0013211500000000, -0.0019635500000000, 0.0012500300000000 ] - 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