# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9664aeba-7360-4df9-809b-af0c3b155fbf/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 Na3ErCl6 / P2_1/c (14) / materials id 28542](https://mdr.nims.go.jp/datasets/be5ebbbb-6875-4a1a-bfe4-13b66ecdc215) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.743337030000000, 0.000000000000000, 0.014823590000000 ] # a - [ 0.000000000000000, 7.224624210000000, 0.000000000000000 ] # b - [ -6.589292960000000, 0.000000000000000, 10.008129710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.290970240000000, 0.082938300000000, 0.759848710000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.709029760000000, 0.582938300000000, 0.740151290000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.709029760000000, 0.917061700000000, 0.240151290000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.290970240000000, 0.417061700000000, 0.259848710000000 ] mass: 22.989769 - symbol: Er # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: Cl # 9 coordinates: [ 0.904117620000000, 0.936458910000000, 0.761458710000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.095882380000000, 0.436458910000000, 0.738541290000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.095882380000000, 0.063541090000000, 0.238541290000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.904117620000000, 0.563541090000000, 0.261458710000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.621712030000000, 0.819539350000000, 0.934904800000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.378287970000000, 0.319539350000000, 0.565095200000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.378287970000000, 0.180460650000000, 0.065095200000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.621712030000000, 0.680460650000000, 0.434904800000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.250401840000000, 0.698613330000000, 0.080769980000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.749598160000000, 0.198613330000000, 0.419230020000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.749598160000000, 0.301386670000000, 0.919230020000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.250401840000000, 0.801386670000000, 0.580769980000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.148080211287571, 0.000000000000000, 0.097495128663006 ] # a* - [ 0.000000000000000, 0.138415503828676, 0.000000000000000 ] # b* - [ -0.000219329725218, 0.000000000000000, 0.099774363554457 ] # c*unit_cell: lattice: - [ 6.743337030000000, 0.000000000000000, 0.014823590000000 ] # a - [ 0.000000000000000, 7.224624210000000, 0.000000000000000 ] # b - [ -6.589292960000000, 0.000000000000000, 10.008129710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.290970240000000, 0.082938300000000, 0.759848710000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.709029760000000, 0.582938300000000, 0.740151290000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.709029760000000, 0.917061700000000, 0.240151290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.290970240000000, 0.417061700000000, 0.259848710000000 ] mass: 22.989769 reduced_to: 6 - symbol: Er # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.904117620000000, 0.936458910000000, 0.761458710000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.095882380000000, 0.436458910000000, 0.738541290000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.095882380000000, 0.063541090000000, 0.238541290000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.904117620000000, 0.563541090000000, 0.261458710000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.621712030000000, 0.819539350000000, 0.934904800000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.378287970000000, 0.319539350000000, 0.565095200000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.378287970000000, 0.180460650000000, 0.065095200000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.621712030000000, 0.680460650000000, 0.434904800000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.250401840000000, 0.698613330000000, 0.080769980000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.749598160000000, 0.198613330000000, 0.419230020000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.749598160000000, 0.301386670000000, 0.919230020000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.250401840000000, 0.801386670000000, 0.580769980000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 13.486674060000000, 0.000000000000000, 0.029647180000000 ] # a - [ 0.000000000000000, 14.449248420000000, 0.000000000000000 ] # b - [ -6.589292960000000, 0.000000000000000, 10.008129710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.145485120000000, 0.041469150000000, 0.759848710000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.645485120000000, 0.041469150000000, 0.759848710000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.145485120000000, 0.541469150000000, 0.759848710000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.645485120000000, 0.541469150000000, 0.759848710000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.354514880000000, 0.291469150000000, 0.740151290000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.854514880000000, 0.291469150000000, 0.740151290000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.354514880000000, 0.791469150000000, 0.740151290000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.854514880000000, 0.791469150000000, 0.740151290000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.354514880000000, 0.458530850000000, 0.240151290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.854514880000000, 0.458530850000000, 0.240151290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.354514880000000, 0.958530850000000, 0.240151290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.854514880000000, 0.958530850000000, 0.240151290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.145485120000000, 0.208530850000000, 0.259848710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.645485120000000, 0.208530850000000, 0.259848710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.145485120000000, 0.708530850000000, 0.259848710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.645485120000000, 0.708530850000000, 0.259848710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Er # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 29 - symbol: Er # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 29 - symbol: Er # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 29 - symbol: Er # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.452058810000000, 0.468229455000000, 0.761458710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.952058810000000, 0.468229455000000, 0.761458710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.452058810000000, 0.968229455000000, 0.761458710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.952058810000000, 0.968229455000000, 0.761458710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.047941190000000, 0.218229455000000, 0.738541290000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.547941190000000, 0.218229455000000, 0.738541290000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.047941190000000, 0.718229455000000, 0.738541290000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.547941190000000, 0.718229455000000, 0.738541290000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.047941190000000, 0.031770545000000, 0.238541290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.547941190000000, 0.031770545000000, 0.238541290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.047941190000000, 0.531770545000000, 0.238541290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.547941190000000, 0.531770545000000, 0.238541290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.452058810000000, 0.281770545000000, 0.261458710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.952058810000000, 0.281770545000000, 0.261458710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.452058810000000, 0.781770545000000, 0.261458710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.952058810000000, 0.781770545000000, 0.261458710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.310856015000000, 0.409769675000000, 0.934904800000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.810856015000000, 0.409769675000000, 0.934904800000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.310856015000000, 0.909769675000000, 0.934904800000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.810856015000000, 0.909769675000000, 0.934904800000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.189143985000000, 0.159769675000000, 0.565095200000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.689143985000000, 0.159769675000000, 0.565095200000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.189143985000000, 0.659769675000000, 0.565095200000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.689143985000000, 0.659769675000000, 0.565095200000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.189143985000000, 0.090230325000000, 0.065095200000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.689143985000000, 0.090230325000000, 0.065095200000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.189143985000000, 0.590230325000000, 0.065095200000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.689143985000000, 0.590230325000000, 0.065095200000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.310856015000000, 0.340230325000000, 0.434904800000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.810856015000000, 0.340230325000000, 0.434904800000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.310856015000000, 0.840230325000000, 0.434904800000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.810856015000000, 0.840230325000000, 0.434904800000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.125200920000000, 0.349306665000000, 0.080769980000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.625200920000000, 0.349306665000000, 0.080769980000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.125200920000000, 0.849306665000000, 0.080769980000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.625200920000000, 0.849306665000000, 0.080769980000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.374799080000000, 0.099306665000000, 0.419230020000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.874799080000000, 0.099306665000000, 0.419230020000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.374799080000000, 0.599306665000000, 0.419230020000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.874799080000000, 0.599306665000000, 0.419230020000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.374799080000000, 0.150693335000000, 0.919230020000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.874799080000000, 0.150693335000000, 0.919230020000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.374799080000000, 0.650693335000000, 0.919230020000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.874799080000000, 0.650693335000000, 0.919230020000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.125200920000000, 0.400693335000000, 0.580769980000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.625200920000000, 0.400693335000000, 0.580769980000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.125200920000000, 0.900693335000000, 0.580769980000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.625200920000000, 0.900693335000000, 0.580769980000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.166911440000000, -0.084958660000000, -0.108364840000000 ] - [ 0.077876390000000, 1.237836070000000, -0.023644710000000 ] - [ 0.099513320000000, -0.071973530000000, 1.186705300000000 ]- # 2 (Na) - [ 1.166911440000000, 0.084958660000000, -0.108364840000000 ] - [ -0.077876390000000, 1.237836070000000, 0.023644710000000 ] - [ 0.099513320000000, 0.071973530000000, 1.186705300000000 ]- # 3 (Na) - [ 1.176237440000000, -0.007460190000000, 0.053753900000000 ] - [ -0.049690800000000, 1.204028810000000, -0.021916790000000 ] - [ -0.015875920000000, -0.096886590000000, 1.163002270000000 ]- # 4 (Na) - [ 1.176237440000000, 0.007460190000000, 0.053753900000000 ] - [ 0.049690800000000, 1.204028810000000, 0.021916790000000 ] - [ -0.015875920000000, 0.096886590000000, 1.163002270000000 ]- # 5 (Na) - [ 1.176237440000000, -0.007460190000000, 0.053753900000000 ] - [ -0.049690800000000, 1.204028810000000, -0.021916790000000 ] - [ -0.015875920000000, -0.096886590000000, 1.163002270000000 ]- # 6 (Na) - [ 1.176237440000000, 0.007460190000000, 0.053753900000000 ] - [ 0.049690800000000, 1.204028810000000, 0.021916790000000 ] - [ -0.015875920000000, 0.096886590000000, 1.163002270000000 ]- # 7 (Er) - [ 3.468952890000000, -0.099641710000000, 0.120128610000000 ] - [ 0.002091430000000, 3.407469970000000, 0.068661860000000 ] - [ 0.049268040000000, -0.049476400000000, 3.415320510000000 ]- # 8 (Er) - [ 3.468952890000000, 0.099641710000000, 0.120128610000000 ] - [ -0.002091430000000, 3.407469970000000, -0.068661860000000 ] - [ 0.049268040000000, 0.049476400000000, 3.415320510000000 ]- # 9 (Cl) - [ -0.977792510000000, -0.026217380000000, 0.267962590000000 ] - [ -0.056393500000000, -0.821811440000000, -0.187823450000000 ] - [ 0.273395580000000, -0.160014390000000, -1.659837930000000 ]- # 10 (Cl) - [ -0.977792510000000, 0.026217380000000, 0.267962590000000 ] - [ 0.056393500000000, -0.821811440000000, 0.187823450000000 ] - [ 0.273395580000000, 0.160014390000000, -1.659837930000000 ]- # 11 (Cl) - [ -0.977792510000000, -0.026217380000000, 0.267962590000000 ] - [ -0.056393500000000, -0.821811440000000, -0.187823450000000 ] - [ 0.273395580000000, -0.160014390000000, -1.659837930000000 ]- # 12 (Cl) - [ -0.977792510000000, 0.026217380000000, 0.267962590000000 ] - [ 0.056393500000000, -0.821811440000000, 0.187823450000000 ] - [ 0.273395580000000, 0.160014390000000, -1.659837930000000 ]- # 13 (Cl) - [ -1.456550600000000, -0.401498390000000, -0.157061310000000 ] - [ -0.421312110000000, -1.134263870000000, -0.121643600000000 ] - [ -0.156920140000000, -0.077717660000000, -0.886120760000000 ]- # 14 (Cl) - [ -1.456550600000000, 0.401498390000000, -0.157061310000000 ] - [ 0.421312110000000, -1.134263870000000, 0.121643600000000 ] - [ -0.156920140000000, 0.077717660000000, -0.886120760000000 ]- # 15 (Cl) - [ -1.456550600000000, -0.401498390000000, -0.157061310000000 ] - [ -0.421312110000000, -1.134263870000000, -0.121643600000000 ] - [ -0.156920140000000, -0.077717660000000, -0.886120760000000 ]- # 16 (Cl) - [ -1.456550600000000, 0.401498390000000, -0.157061310000000 ] - [ 0.421312110000000, -1.134263870000000, 0.121643600000000 ] - [ -0.156920140000000, 0.077717660000000, -0.886120760000000 ]- # 17 (Cl) - [ -1.059826480000000, 0.389961020000000, -0.170537050000000 ] - [ 0.389670780000000, -1.570606520000000, 0.305652530000000 ] - [ -0.174990210000000, 0.311270480000000, -0.918056480000000 ]- # 18 (Cl) - [ -1.059826480000000, -0.389961020000000, -0.170537050000000 ] - [ -0.389670780000000, -1.570606520000000, -0.305652530000000 ] - [ -0.174990210000000, -0.311270480000000, -0.918056480000000 ]- # 19 (Cl) - [ -1.059826480000000, 0.389961020000000, -0.170537050000000 ] - [ 0.389670780000000, -1.570606520000000, 0.305652530000000 ] - [ -0.174990210000000, 0.311270480000000, -0.918056480000000 ]- # 20 (Cl) - [ -1.059826480000000, -0.389961020000000, -0.170537050000000 ] - [ -0.389670780000000, -1.570606520000000, -0.305652530000000 ] - [ -0.174990210000000, -0.311270480000000, -0.918056480000000 ]dielectric_constant: - [ 2.827869120000000, 0.000000000000000, 0.016957140000000 ] - [ 0.000000000000000, 2.821565540000000, 0.000000000000000 ] - 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