# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d601e18-9445-44e7-a98e-a3fb82f31be1/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 ZnSeO4 / Cmcm (63) / materials id 754358](https://mdr.nims.go.jp/datasets/e07cbd50-f09d-4729-a62c-453e1b2a8cf3) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.741842170000000, -4.089219345000000, 0.000000000000000 ] # a - [ 2.741842170000000, 4.089219345000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.539867860000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Se # 3 coordinates: [ 0.649614050000000, 0.350385950000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.350385950000000, 0.649614050000000, 0.750000000000000 ] mass: 78.960000 - symbol: O # 5 coordinates: [ 0.225524880000000, 0.278227640000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.278227640000000, 0.225524880000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.756374880000000, 0.243625120000000, 0.036080320000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.756374880000000, 0.243625120000000, 0.463919680000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.243625120000000, 0.756374880000000, 0.536080320000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.243625120000000, 0.756374880000000, 0.963919680000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.774475120000000, 0.721772360000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.721772360000000, 0.774475120000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.182359147244424, -0.122272726849775, 0.000000000000000 ] # a* - [ 0.182359147244424, 0.122272726849775, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152908288272357 ] # c*unit_cell: lattice: - [ 5.483684340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.178438690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.539867860000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.350385950000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.649614050000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.850385950000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.149614050000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.751876260000000, 0.526351380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.751876260000000, 0.473648620000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.243625120000000, 0.036080320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.243625120000000, 0.463919680000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.756374880000000, 0.536080320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.756374880000000, 0.963919680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.248123740000000, 0.473648620000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.248123740000000, 0.526351380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.251876260000000, 0.026351380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.251876260000000, 0.973648620000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.743625120000000, 0.036080320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.743625120000000, 0.463919680000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.256374880000000, 0.536080320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.256374880000000, 0.963919680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.748123740000000, 0.973648620000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.748123740000000, 0.026351380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 10.967368680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.178438690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.079735720000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.350385950000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.350385950000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.350385950000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.350385950000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.649614050000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.649614050000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.000000000000000, 0.649614050000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.500000000000000, 0.649614050000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.250000000000000, 0.850385950000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.750000000000000, 0.850385950000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 27 coordinates: [ 0.250000000000000, 0.850385950000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 28 coordinates: [ 0.750000000000000, 0.850385950000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 29 coordinates: [ 0.250000000000000, 0.149614050000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 30 coordinates: [ 0.750000000000000, 0.149614050000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 31 coordinates: [ 0.250000000000000, 0.149614050000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 32 coordinates: [ 0.750000000000000, 0.149614050000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.375938130000000, 0.526351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.875938130000000, 0.526351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.375938130000000, 0.526351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.875938130000000, 0.526351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.375938130000000, 0.473648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.875938130000000, 0.473648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.375938130000000, 0.473648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.875938130000000, 0.473648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.243625120000000, 0.018040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.243625120000000, 0.018040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.243625120000000, 0.518040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.243625120000000, 0.518040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.243625120000000, 0.231959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.243625120000000, 0.231959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.243625120000000, 0.731959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.243625120000000, 0.731959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.756374880000000, 0.268040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.756374880000000, 0.268040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.756374880000000, 0.768040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.756374880000000, 0.768040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.756374880000000, 0.481959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.756374880000000, 0.481959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.756374880000000, 0.981959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.756374880000000, 0.981959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.124061870000000, 0.473648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.624061870000000, 0.473648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.124061870000000, 0.473648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.624061870000000, 0.473648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.124061870000000, 0.526351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.624061870000000, 0.526351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.124061870000000, 0.526351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.624061870000000, 0.526351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.125938130000000, 0.026351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.625938130000000, 0.026351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.125938130000000, 0.026351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.625938130000000, 0.026351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.125938130000000, 0.973648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.625938130000000, 0.973648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.125938130000000, 0.973648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.625938130000000, 0.973648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.743625120000000, 0.018040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.743625120000000, 0.018040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.743625120000000, 0.518040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.743625120000000, 0.518040160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.743625120000000, 0.231959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.743625120000000, 0.231959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.743625120000000, 0.731959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.743625120000000, 0.731959840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.256374880000000, 0.268040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.256374880000000, 0.268040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.256374880000000, 0.768040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.256374880000000, 0.768040160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.256374880000000, 0.481959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.256374880000000, 0.481959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.256374880000000, 0.981959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.256374880000000, 0.981959840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.374061870000000, 0.973648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.874061870000000, 0.973648620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.374061870000000, 0.973648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.874061870000000, 0.973648620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.374061870000000, 0.026351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.874061870000000, 0.026351380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.374061870000000, 0.026351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.874061870000000, 0.026351380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Zn) - [ 2.737324140000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.639017560000000, -0.625899060000000 ] - [ -0.000000000000000, 0.477118170000000, 2.474863170000000 ]- # 2 (Zn) - [ 2.737324140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.639017560000000, 0.625899060000000 ] - [ 0.000000000000000, -0.477118170000000, 2.474863170000000 ]- # 3 (Se) - [ 3.919594000000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.535225430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.166194960000000 ]- # 4 (Se) - [ 3.919594000000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.535225430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.166194960000000 ]- # 5 (O) - [ -2.418751190000000, -0.816361750000000, 0.000000000000000 ] - [ -0.730830440000000, -1.312211090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356952080000000 ]- # 6 (O) - [ -2.418751190000000, 0.816361750000000, 0.000000000000000 ] - [ 0.730830440000000, -1.312211090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356952080000000 ]- # 7 (O) - [ -0.909707880000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.774910410000000, -0.550318640000000 ] - [ 0.000000000000000, -0.574726690000000, -1.463576980000000 ]- # 8 (O) - [ -0.909707880000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.774910410000000, 0.550318640000000 ] - [ -0.000000000000000, 0.574726690000000, -1.463576980000000 ]- # 9 (O) - [ -0.909707880000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.774910410000000, 0.550318640000000 ] - [ -0.000000000000000, 0.574726690000000, -1.463576980000000 ]- # 10 (O) - [ -0.909707880000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.774910410000000, -0.550318640000000 ] - [ 0.000000000000000, -0.574726690000000, -1.463576980000000 ]- # 11 (O) - [ -2.418751190000000, -0.816361750000000, 0.000000000000000 ] - [ -0.730830440000000, -1.312211090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356952080000000 ]- # 12 (O) - [ -2.418751190000000, 0.816361750000000, 0.000000000000000 ] - [ 0.730830440000000, -1.312211090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.356952080000000 ]dielectric_constant: - [ 3.976912960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.753666550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.581840270000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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