# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c74b90bd-9c8a-4768-85b8-3d673fbd85a3/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 NaCaSiHO4 / P2_1 (4) / materials id 634418](https://mdr.nims.go.jp/datasets/e65211e3-9ef8-4d03-b3af-ef89dfec9db7) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.387524690000000, 0.000000000000000, 0.007360530000000 ] # a - [ 0.000000000000000, 7.020972400000000, 0.000000000000000 ] # b - [ -2.445018680000000, 0.000000000000000, 4.876631870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.638937600000000, 0.236343360000000, 0.257672170000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.361062400000000, 0.736343360000000, 0.742327830000000 ] mass: 22.989769 - symbol: Ca # 3 coordinates: [ 0.002352870000000, 0.487264730000000, 0.995918300000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.997647130000000, 0.987264730000000, 0.004081700000000 ] mass: 40.078000 - symbol: Si # 5 coordinates: [ 0.339465100000000, 0.243024590000000, 0.625531890000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.660534900000000, 0.743024590000000, 0.374468110000000 ] mass: 28.085500 - symbol: H # 7 coordinates: [ 0.021490370000000, 0.996242590000000, 0.519545650000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.978509630000000, 0.496242590000000, 0.480454350000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.674558700000000, 0.237811650000000, 0.807117980000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.325441300000000, 0.737811650000000, 0.192882020000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.234050170000000, 0.239026380000000, 0.293961140000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.765949830000000, 0.739026380000000, 0.706038860000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.202462540000000, 0.428442100000000, 0.705630100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.797537460000000, 0.928442100000000, 0.294369900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.202921000000000, 0.048844600000000, 0.702182920000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.797079000000000, 0.548844600000000, 0.297817080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.185486942495872, 0.000000000000000, 0.092998415994540 ] # a* - [ 0.000000000000000, 0.142430413200314, 0.000000000000000 ] # b* - [ -0.000279964172249, 0.000000000000000, 0.204919196078075 ] # c*unit_cell: lattice: - [ 5.387524690000000, 0.000000000000000, 0.007360530000000 ] # a - [ 0.000000000000000, 7.020972400000000, 0.000000000000000 ] # b - [ -2.445018680000000, 0.000000000000000, 4.876631870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.638937600000000, 0.236343360000000, 0.257672170000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.361062400000000, 0.736343360000000, 0.742327830000000 ] mass: 22.989769 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.002352870000000, 0.487264730000000, 0.995918300000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.997647130000000, 0.987264730000000, 0.004081700000000 ] mass: 40.078000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.339465100000000, 0.243024590000000, 0.625531890000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.660534900000000, 0.743024590000000, 0.374468110000000 ] mass: 28.085500 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.021490370000000, 0.996242590000000, 0.519545650000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.978509630000000, 0.496242590000000, 0.480454350000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.674558700000000, 0.237811650000000, 0.807117980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.325441300000000, 0.737811650000000, 0.192882020000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.234050170000000, 0.239026380000000, 0.293961140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.765949830000000, 0.739026380000000, 0.706038860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.202462540000000, 0.428442100000000, 0.705630100000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.797537460000000, 0.928442100000000, 0.294369900000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.202921000000000, 0.048844600000000, 0.702182920000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.797079000000000, 0.548844600000000, 0.297817080000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 10.775049380000000, 0.000000000000000, 0.014721060000000 ] # a - [ 0.000000000000000, 14.041944800000000, 0.000000000000000 ] # b - [ -4.890037360000000, 0.000000000000000, 9.753263740000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.319468800000000, 0.118171680000000, 0.128836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.819468800000000, 0.118171680000000, 0.128836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.319468800000000, 0.618171680000000, 0.128836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.819468800000000, 0.618171680000000, 0.128836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.319468800000000, 0.118171680000000, 0.628836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.819468800000000, 0.118171680000000, 0.628836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.319468800000000, 0.618171680000000, 0.628836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.819468800000000, 0.618171680000000, 0.628836085000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.180531200000000, 0.368171680000000, 0.371163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.680531200000000, 0.368171680000000, 0.371163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.180531200000000, 0.868171680000000, 0.371163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.680531200000000, 0.868171680000000, 0.371163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.180531200000000, 0.368171680000000, 0.871163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.680531200000000, 0.368171680000000, 0.871163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.180531200000000, 0.868171680000000, 0.871163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.680531200000000, 0.868171680000000, 0.871163915000000 ] mass: 22.989769 reduced_to: 9 - symbol: Ca # 17 coordinates: [ 0.001176435000000, 0.243632365000000, 0.497959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.501176435000000, 0.243632365000000, 0.497959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.001176435000000, 0.743632365000000, 0.497959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.501176435000000, 0.743632365000000, 0.497959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.001176435000000, 0.243632365000000, 0.997959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.501176435000000, 0.243632365000000, 0.997959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 23 coordinates: [ 0.001176435000000, 0.743632365000000, 0.997959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.501176435000000, 0.743632365000000, 0.997959150000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 25 coordinates: [ 0.498823565000000, 0.493632365000000, 0.002040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.998823565000000, 0.493632365000000, 0.002040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.498823565000000, 0.993632365000000, 0.002040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.998823565000000, 0.993632365000000, 0.002040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.498823565000000, 0.493632365000000, 0.502040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.998823565000000, 0.493632365000000, 0.502040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.498823565000000, 0.993632365000000, 0.502040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 32 coordinates: [ 0.998823565000000, 0.993632365000000, 0.502040850000000 ] mass: 40.078000 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.169732550000000, 0.121512295000000, 0.312765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.669732550000000, 0.121512295000000, 0.312765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.169732550000000, 0.621512295000000, 0.312765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.669732550000000, 0.621512295000000, 0.312765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.169732550000000, 0.121512295000000, 0.812765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.669732550000000, 0.121512295000000, 0.812765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.169732550000000, 0.621512295000000, 0.812765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.669732550000000, 0.621512295000000, 0.812765945000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.330267450000000, 0.371512295000000, 0.187234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.830267450000000, 0.371512295000000, 0.187234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.330267450000000, 0.871512295000000, 0.187234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.830267450000000, 0.871512295000000, 0.187234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.330267450000000, 0.371512295000000, 0.687234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.830267450000000, 0.371512295000000, 0.687234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.330267450000000, 0.871512295000000, 0.687234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.830267450000000, 0.871512295000000, 0.687234055000000 ] mass: 28.085500 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.010745185000000, 0.498121295000000, 0.259772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.510745185000000, 0.498121295000000, 0.259772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.010745185000000, 0.998121295000000, 0.259772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.510745185000000, 0.998121295000000, 0.259772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.010745185000000, 0.498121295000000, 0.759772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.510745185000000, 0.498121295000000, 0.759772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.010745185000000, 0.998121295000000, 0.759772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.510745185000000, 0.998121295000000, 0.759772825000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.489254815000000, 0.248121295000000, 0.240227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.989254815000000, 0.248121295000000, 0.240227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.489254815000000, 0.748121295000000, 0.240227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.989254815000000, 0.748121295000000, 0.240227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.489254815000000, 0.248121295000000, 0.740227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.989254815000000, 0.248121295000000, 0.740227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.489254815000000, 0.748121295000000, 0.740227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.989254815000000, 0.748121295000000, 0.740227175000000 ] mass: 1.007940 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.337279350000000, 0.118905825000000, 0.403558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.837279350000000, 0.118905825000000, 0.403558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.337279350000000, 0.618905825000000, 0.403558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.837279350000000, 0.618905825000000, 0.403558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.337279350000000, 0.118905825000000, 0.903558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.837279350000000, 0.118905825000000, 0.903558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.337279350000000, 0.618905825000000, 0.903558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.837279350000000, 0.618905825000000, 0.903558990000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.162720650000000, 0.368905825000000, 0.096441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.662720650000000, 0.368905825000000, 0.096441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.162720650000000, 0.868905825000000, 0.096441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.662720650000000, 0.868905825000000, 0.096441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.162720650000000, 0.368905825000000, 0.596441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.662720650000000, 0.368905825000000, 0.596441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.162720650000000, 0.868905825000000, 0.596441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.662720650000000, 0.868905825000000, 0.596441010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.117025085000000, 0.119513190000000, 0.146980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.617025085000000, 0.119513190000000, 0.146980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.117025085000000, 0.619513190000000, 0.146980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.617025085000000, 0.619513190000000, 0.146980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.117025085000000, 0.119513190000000, 0.646980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.617025085000000, 0.119513190000000, 0.646980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.117025085000000, 0.619513190000000, 0.646980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.617025085000000, 0.619513190000000, 0.646980570000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.382974915000000, 0.369513190000000, 0.353019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.882974915000000, 0.369513190000000, 0.353019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.382974915000000, 0.869513190000000, 0.353019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.882974915000000, 0.869513190000000, 0.353019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.382974915000000, 0.369513190000000, 0.853019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.882974915000000, 0.369513190000000, 0.853019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.382974915000000, 0.869513190000000, 0.853019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.882974915000000, 0.869513190000000, 0.853019430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.101231270000000, 0.214221050000000, 0.352815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.601231270000000, 0.214221050000000, 0.352815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.101231270000000, 0.714221050000000, 0.352815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.601231270000000, 0.714221050000000, 0.352815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.101231270000000, 0.214221050000000, 0.852815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.601231270000000, 0.214221050000000, 0.852815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.101231270000000, 0.714221050000000, 0.852815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.601231270000000, 0.714221050000000, 0.852815050000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.398768730000000, 0.464221050000000, 0.147184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.898768730000000, 0.464221050000000, 0.147184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.398768730000000, 0.964221050000000, 0.147184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.898768730000000, 0.964221050000000, 0.147184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.398768730000000, 0.464221050000000, 0.647184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.898768730000000, 0.464221050000000, 0.647184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.398768730000000, 0.964221050000000, 0.647184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.898768730000000, 0.964221050000000, 0.647184950000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.101460500000000, 0.024422300000000, 0.351091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.601460500000000, 0.024422300000000, 0.351091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.101460500000000, 0.524422300000000, 0.351091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.601460500000000, 0.524422300000000, 0.351091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.101460500000000, 0.024422300000000, 0.851091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.601460500000000, 0.024422300000000, 0.851091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.101460500000000, 0.524422300000000, 0.851091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.601460500000000, 0.524422300000000, 0.851091460000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.398539500000000, 0.274422300000000, 0.148908540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.898539500000000, 0.274422300000000, 0.148908540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.398539500000000, 0.774422300000000, 0.148908540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.898539500000000, 0.774422300000000, 0.148908540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.398539500000000, 0.274422300000000, 0.648908540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.898539500000000, 0.274422300000000, 0.648908540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.398539500000000, 0.774422300000000, 0.648908540000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.898539500000000, 0.774422300000000, 0.648908540000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Na) - [ 1.098372890000000, -0.001689390000000, 0.007233450000000 ] - [ -0.000857500000000, 1.046717820000000, -0.003038640000000 ] - [ 0.006734640000000, -0.001869010000000, 1.125394850000000 ]- # 2 (Na) - [ 1.098372890000000, 0.001689390000000, 0.007233450000000 ] - [ 0.000857500000000, 1.046717820000000, 0.003038640000000 ] - [ 0.006734640000000, 0.001869010000000, 1.125394850000000 ]- # 3 (Ca) - [ 2.253704020000000, 0.292761830000000, -0.094215380000000 ] - [ 0.018108500000000, 2.489273680000000, -0.028235280000000 ] - [ -0.066414780000000, -0.043637810000000, 2.452229440000000 ]- # 4 (Ca) - [ 2.253704020000000, -0.292761830000000, -0.094215380000000 ] - 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[ -0.619626320000000, 0.024422970000000, -1.706920330000000 ]- # 10 (O) - [ -2.155097810000000, -0.031709750000000, -0.594373350000000 ] - [ -0.031584310000000, -1.630489860000000, -0.011151300000000 ] - [ -0.619626320000000, -0.024422970000000, -1.706920330000000 ]- # 11 (O) - [ -1.356203040000000, -0.005039580000000, 0.066076750000000 ] - [ 0.000740020000000, -1.683254880000000, -0.004400690000000 ] - [ -0.038089600000000, -0.020122370000000, -2.400175660000000 ]- # 12 (O) - [ -1.356203040000000, 0.005039580000000, 0.066076750000000 ] - [ -0.000740020000000, -1.683254880000000, 0.004400690000000 ] - [ -0.038089600000000, 0.020122370000000, -2.400175660000000 ]- # 13 (O) - [ -1.870036280000000, 0.575729730000000, -0.083059000000000 ] - [ 0.704534970000000, -1.868199900000000, 0.130528020000000 ] - [ -0.008461450000000, 0.026336680000000, -1.824965200000000 ]- # 14 (O) - [ -1.870036280000000, -0.575729730000000, -0.083059000000000 ] - [ -0.704534970000000, -1.868199900000000, -0.130528020000000 ] - 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