# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b7914c0-c2d2-4074-be0d-a8a3889dab29/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 HoGaO3 / Pnma (62) / materials id 755416](https://mdr.nims.go.jp/datasets/7315afb0-b7c7-4b16-9566-0dcdcaa311ab) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.533348690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.510386730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.210843690000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.071341630000000, 0.750000000000000, 0.520624620000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.571341630000000, 0.750000000000000, 0.979375380000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.428658370000000, 0.250000000000000, 0.020624620000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.928658370000000, 0.250000000000000, 0.479375380000000 ] mass: 164.930320 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: O # 9 coordinates: [ 0.538152040000000, 0.250000000000000, 0.612741090000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.805298470000000, 0.557247150000000, 0.692462630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.805298470000000, 0.942752850000000, 0.692462630000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.305298470000000, 0.942752850000000, 0.807537370000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.305298470000000, 0.557247150000000, 0.807537370000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.038152040000000, 0.250000000000000, 0.887258910000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.961847960000000, 0.750000000000000, 0.112741090000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.694701530000000, 0.057247150000000, 0.192462630000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.694701530000000, 0.442752850000000, 0.192462630000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.194701530000000, 0.442752850000000, 0.307537370000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.194701530000000, 0.057247150000000, 0.307537370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.461847960000000, 0.750000000000000, 0.387258910000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.180722390007198, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133148935727308, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191907502794428 ] # c*unit_cell: lattice: - [ 5.533348690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.510386730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.210843690000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.071341630000000, 0.750000000000000, 0.520624620000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.571341630000000, 0.750000000000000, 0.979375380000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.428658370000000, 0.250000000000000, 0.020624620000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.928658370000000, 0.250000000000000, 0.479375380000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.538152040000000, 0.250000000000000, 0.612741090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.805298470000000, 0.557247150000000, 0.692462630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.805298470000000, 0.942752850000000, 0.692462630000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.305298470000000, 0.942752850000000, 0.807537370000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.305298470000000, 0.557247150000000, 0.807537370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.038152040000000, 0.250000000000000, 0.887258910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.961847960000000, 0.750000000000000, 0.112741090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.694701530000000, 0.057247150000000, 0.192462630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.694701530000000, 0.442752850000000, 0.192462630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.194701530000000, 0.442752850000000, 0.307537370000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.194701530000000, 0.057247150000000, 0.307537370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.461847960000000, 0.750000000000000, 0.387258910000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.066697380000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.510386730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.421687380000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.035670815000000, 0.750000000000000, 0.260312310000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.535670815000000, 0.750000000000000, 0.260312310000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.035670815000000, 0.750000000000000, 0.760312310000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.535670815000000, 0.750000000000000, 0.760312310000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.285670815000000, 0.750000000000000, 0.489687690000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.785670815000000, 0.750000000000000, 0.489687690000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.285670815000000, 0.750000000000000, 0.989687690000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.785670815000000, 0.750000000000000, 0.989687690000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 9 coordinates: [ 0.214329185000000, 0.250000000000000, 0.010312310000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.714329185000000, 0.250000000000000, 0.010312310000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.214329185000000, 0.250000000000000, 0.510312310000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 12 coordinates: [ 0.714329185000000, 0.250000000000000, 0.510312310000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 13 coordinates: [ 0.464329185000000, 0.250000000000000, 0.239687690000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.964329185000000, 0.250000000000000, 0.239687690000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 15 coordinates: [ 0.464329185000000, 0.250000000000000, 0.739687690000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 16 coordinates: [ 0.964329185000000, 0.250000000000000, 0.739687690000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.269076020000000, 0.250000000000000, 0.306370545000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.769076020000000, 0.250000000000000, 0.306370545000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.269076020000000, 0.250000000000000, 0.806370545000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.769076020000000, 0.250000000000000, 0.806370545000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.402649235000000, 0.557247150000000, 0.346231315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.902649235000000, 0.557247150000000, 0.346231315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.402649235000000, 0.557247150000000, 0.846231315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.902649235000000, 0.557247150000000, 0.846231315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.402649235000000, 0.942752850000000, 0.346231315000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.902649235000000, 0.942752850000000, 0.346231315000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.402649235000000, 0.942752850000000, 0.846231315000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.902649235000000, 0.942752850000000, 0.846231315000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.152649235000000, 0.942752850000000, 0.403768685000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.652649235000000, 0.942752850000000, 0.403768685000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.152649235000000, 0.942752850000000, 0.903768685000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.652649235000000, 0.942752850000000, 0.903768685000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.152649235000000, 0.557247150000000, 0.403768685000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.652649235000000, 0.557247150000000, 0.403768685000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.152649235000000, 0.557247150000000, 0.903768685000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.652649235000000, 0.557247150000000, 0.903768685000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.019076020000000, 0.250000000000000, 0.443629455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.519076020000000, 0.250000000000000, 0.443629455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.019076020000000, 0.250000000000000, 0.943629455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.519076020000000, 0.250000000000000, 0.943629455000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.480923980000000, 0.750000000000000, 0.056370545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.980923980000000, 0.750000000000000, 0.056370545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.480923980000000, 0.750000000000000, 0.556370545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.980923980000000, 0.750000000000000, 0.556370545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.347350765000000, 0.057247150000000, 0.096231315000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.847350765000000, 0.057247150000000, 0.096231315000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.347350765000000, 0.057247150000000, 0.596231315000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.847350765000000, 0.057247150000000, 0.596231315000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.347350765000000, 0.442752850000000, 0.096231315000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.847350765000000, 0.442752850000000, 0.096231315000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.347350765000000, 0.442752850000000, 0.596231315000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.847350765000000, 0.442752850000000, 0.596231315000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.097350765000000, 0.442752850000000, 0.153768685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.597350765000000, 0.442752850000000, 0.153768685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.097350765000000, 0.442752850000000, 0.653768685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.597350765000000, 0.442752850000000, 0.653768685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.097350765000000, 0.057247150000000, 0.153768685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.597350765000000, 0.057247150000000, 0.153768685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.097350765000000, 0.057247150000000, 0.653768685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.597350765000000, 0.057247150000000, 0.653768685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.230923980000000, 0.750000000000000, 0.193629455000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.730923980000000, 0.750000000000000, 0.193629455000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.230923980000000, 0.750000000000000, 0.693629455000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.730923980000000, 0.750000000000000, 0.693629455000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ho) - [ 3.928175980000000, 0.000000000000000, -0.079657300000000 ] - [ 0.000000000000000, 3.566324630000000, 0.000000000000000 ] - [ -0.195644280000000, 0.000000000000000, 3.965513690000000 ]- # 2 (Ho) - [ 3.928175980000000, 0.000000000000000, 0.079657300000000 ] - [ 0.000000000000000, 3.566324630000000, 0.000000000000000 ] - [ 0.195644280000000, 0.000000000000000, 3.965513690000000 ]- # 3 (Ho) - [ 3.928175980000000, 0.000000000000000, 0.079657300000000 ] - [ 0.000000000000000, 3.566324630000000, 0.000000000000000 ] - [ 0.195644280000000, 0.000000000000000, 3.965513690000000 ]- # 4 (Ho) - [ 3.928175980000000, 0.000000000000000, -0.079657300000000 ] - [ 0.000000000000000, 3.566324630000000, 0.000000000000000 ] - [ -0.195644280000000, 0.000000000000000, 3.965513690000000 ]- # 5 (Ga) - [ 3.370975350000000, -0.076455320000000, 0.088099890000000 ] - [ -0.044761530000000, 3.280894100000000, -0.015156070000000 ] - [ 0.158111710000000, 0.126457460000000, 3.244907490000000 ]- # 6 (Ga) - [ 3.370975350000000, -0.076455320000000, -0.088099890000000 ] - [ -0.044761530000000, 3.280894100000000, 0.015156070000000 ] - [ -0.158111710000000, -0.126457460000000, 3.244907490000000 ]- # 7 (Ga) - [ 3.370975350000000, 0.076455320000000, -0.088099890000000 ] - [ 0.044761530000000, 3.280894100000000, -0.015156070000000 ] - [ -0.158111710000000, 0.126457460000000, 3.244907490000000 ]- # 8 (Ga) - [ 3.370975350000000, 0.076455320000000, 0.088099890000000 ] - [ 0.044761530000000, 3.280894100000000, 0.015156070000000 ] - [ 0.158111710000000, -0.126457460000000, 3.244907490000000 ]- # 9 (O) - [ -2.129229400000000, 0.000000000000000, 0.407161920000000 ] - [ 0.000000000000000, -2.490121610000000, 0.000000000000000 ] - [ 0.388087330000000, 0.000000000000000, -2.522165860000000 ]- # 10 (O) - [ -2.584960970000000, -0.132006470000000, -0.126476160000000 ] - [ -0.158632980000000, -2.178548560000000, -0.105493650000000 ] - [ -0.109373540000000, -0.136075130000000, -2.344127650000000 ]- # 11 (O) - [ -2.584960970000000, 0.132006470000000, -0.126476160000000 ] - [ 0.158632980000000, -2.178548560000000, 0.105493650000000 ] - [ -0.109373540000000, 0.136075130000000, -2.344127650000000 ]- # 12 (O) - [ -2.584960970000000, 0.132006470000000, 0.126476160000000 ] - [ 0.158632980000000, -2.178548560000000, -0.105493650000000 ] - [ 0.109373540000000, -0.136075130000000, -2.344127650000000 ]- # 13 (O) - [ -2.584960970000000, -0.132006470000000, 0.126476160000000 ] - [ -0.158632980000000, -2.178548560000000, 0.105493650000000 ] - [ 0.109373540000000, 0.136075130000000, -2.344127650000000 ]- # 14 (O) - [ -2.129229400000000, 0.000000000000000, -0.407161920000000 ] - [ 0.000000000000000, -2.490121610000000, 0.000000000000000 ] - [ -0.388087330000000, 0.000000000000000, -2.522165860000000 ]- # 15 (O) - [ -2.129229400000000, 0.000000000000000, -0.407161920000000 ] - [ 0.000000000000000, -2.490121610000000, 0.000000000000000 ] - [ -0.388087330000000, 0.000000000000000, -2.522165860000000 ]- # 16 (O) - [ -2.584960970000000, 0.132006470000000, 0.126476160000000 ] - [ 0.158632980000000, -2.178548560000000, -0.105493650000000 ] - [ 0.109373540000000, -0.136075130000000, -2.344127650000000 ]- # 17 (O) - [ -2.584960970000000, -0.132006470000000, 0.126476160000000 ] - [ -0.158632980000000, -2.178548560000000, 0.105493650000000 ] - [ 0.109373540000000, 0.136075130000000, -2.344127650000000 ]- # 18 (O) - [ -2.584960970000000, -0.132006470000000, -0.126476160000000 ] - [ -0.158632980000000, -2.178548560000000, -0.105493650000000 ] - [ -0.109373540000000, -0.136075130000000, -2.344127650000000 ]- # 19 (O) - [ -2.584960970000000, 0.132006470000000, -0.126476160000000 ] - [ 0.158632980000000, -2.178548560000000, 0.105493650000000 ] - [ -0.109373540000000, 0.136075130000000, -2.344127650000000 ]- # 20 (O) - [ -2.129229400000000, 0.000000000000000, 0.407161920000000 ] - [ 0.000000000000000, -2.490121610000000, 0.000000000000000 ] - [ 0.388087330000000, 0.000000000000000, -2.522165860000000 ]dielectric_constant: - [ 4.587070000000000, 0.000000000000000, 0.000000000000000 ] - 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