# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ef25734-9dee-4776-b9b8-f70ce46e3bf8/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 HgO / P3_121 (152) / materials id 7826](https://mdr.nims.go.jp/datasets/eb3fca9e-25a0-4325-a185-4a9f618f0809) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.598790210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.799395110000000, 3.116643750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.707344620000001 ] # c points: - symbol: O # 1 coordinates: [ 0.532063630000000, 0.000000000000000, 0.333333330000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.532063630000000, 0.666666670000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.467936370000000, 0.467936370000000, 0.000000000000000 ] mass: 15.999400 - symbol: Hg # 4 coordinates: [ 0.248878760000000, 0.000000000000000, 0.833333330000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.248878760000000, 0.166666670000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.751121240000000, 0.751121240000000, 0.500000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.277871157152003, 0.160428987557322, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.320857974223072, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114845575045128 ] # c*unit_cell: lattice: - [ 3.598790210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.799395110000000, 3.116643750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.707344620000001 ] # c points: - symbol: O # 1 coordinates: [ 0.532063630000000, 0.000000000000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.532063630000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.467936370000000, 0.467936370000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.248878760000000, 0.000000000000000, 0.833333330000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.248878760000000, 0.166666670000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.751121240000000, 0.751121240000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 6supercell: lattice: - [ 10.796370630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.398185330000000, 9.349931250000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.414689240000001 ] # c points: - symbol: O # 1 coordinates: [ 0.177354543333333, 0.000000000000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.510687876666667, 0.000000000000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.844021210000000, 0.000000000000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.177354543333333, 0.333333333333333, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.510687876666667, 0.333333333333333, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.844021210000000, 0.333333333333333, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.177354543333333, 0.666666666666667, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.510687876666667, 0.666666666666667, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.844021210000000, 0.666666666666667, 0.166666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.177354543333333, 0.000000000000000, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.510687876666667, 0.000000000000000, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.844021210000000, 0.000000000000000, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.177354543333333, 0.333333333333333, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.510687876666667, 0.333333333333333, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.844021210000000, 0.333333333333333, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.177354543333333, 0.666666666666667, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.510687876666667, 0.666666666666667, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.844021210000000, 0.666666666666667, 0.666666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.177354543333333, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.177354543333333, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.177354543333333, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.510687876666667, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.510687876666667, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.510687876666667, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.844021210000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.844021210000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.844021210000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.177354543333333, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.177354543333333, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.177354543333333, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.510687876666667, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.510687876666667, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.510687876666667, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.844021210000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.844021210000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 19 - 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symbol: O # 45 coordinates: [ 0.822645456666667, 0.822645456666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.155978790000000, 0.155978790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.489312123333333, 0.155978790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.822645456666667, 0.155978790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.155978790000000, 0.489312123333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.489312123333333, 0.489312123333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 51 coordinates: [ 0.822645456666667, 0.489312123333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.155978790000000, 0.822645456666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 53 coordinates: [ 0.489312123333333, 0.822645456666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.822645456666667, 0.822645456666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: Hg # 55 coordinates: [ 0.082959586666667, 0.000000000000000, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.416292920000000, 0.000000000000000, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 57 coordinates: [ 0.749626253333333, 0.000000000000000, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 58 coordinates: [ 0.082959586666667, 0.333333333333333, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 59 coordinates: [ 0.416292920000000, 0.333333333333333, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 60 coordinates: [ 0.749626253333333, 0.333333333333333, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 61 coordinates: [ 0.082959586666667, 0.666666666666667, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 62 coordinates: [ 0.416292920000000, 0.666666666666667, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 63 coordinates: [ 0.749626253333333, 0.666666666666667, 0.416666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 64 coordinates: [ 0.082959586666667, 0.000000000000000, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 65 coordinates: [ 0.416292920000000, 0.000000000000000, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 66 coordinates: [ 0.749626253333333, 0.000000000000000, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 67 coordinates: [ 0.082959586666667, 0.333333333333333, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 68 coordinates: [ 0.416292920000000, 0.333333333333333, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 69 coordinates: [ 0.749626253333333, 0.333333333333333, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 70 coordinates: [ 0.082959586666667, 0.666666666666667, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 71 coordinates: [ 0.416292920000000, 0.666666666666667, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 72 coordinates: [ 0.749626253333333, 0.666666666666667, 0.916666665000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.082959586666667, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.333333333333333, 0.082959586666667, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.666666666666667, 0.082959586666667, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.000000000000000, 0.416292920000000, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.333333333333333, 0.416292920000000, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.666666666666667, 0.416292920000000, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.749626253333333, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.333333333333333, 0.749626253333333, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.666666666666667, 0.749626253333333, 0.083333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.000000000000000, 0.082959586666667, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.333333333333333, 0.082959586666667, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.666666666666667, 0.082959586666667, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 85 coordinates: [ 0.000000000000000, 0.416292920000000, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 86 coordinates: [ 0.333333333333333, 0.416292920000000, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 87 coordinates: [ 0.666666666666667, 0.416292920000000, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 88 coordinates: [ 0.000000000000000, 0.749626253333333, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 89 coordinates: [ 0.333333333333333, 0.749626253333333, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 90 coordinates: [ 0.666666666666667, 0.749626253333333, 0.583333335000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 91 coordinates: [ 0.250373746666667, 0.250373746666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 92 coordinates: [ 0.583707080000000, 0.250373746666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 93 coordinates: [ 0.917040413333333, 0.250373746666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 94 coordinates: [ 0.250373746666667, 0.583707080000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 95 coordinates: [ 0.583707080000000, 0.583707080000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 96 coordinates: [ 0.917040413333333, 0.583707080000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 97 coordinates: [ 0.250373746666667, 0.917040413333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 98 coordinates: [ 0.583707080000000, 0.917040413333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 99 coordinates: [ 0.917040413333333, 0.917040413333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 100 coordinates: [ 0.250373746666667, 0.250373746666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 101 coordinates: [ 0.583707080000000, 0.250373746666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 102 coordinates: [ 0.917040413333333, 0.250373746666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 103 coordinates: [ 0.250373746666667, 0.583707080000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 104 coordinates: [ 0.583707080000000, 0.583707080000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 105 coordinates: [ 0.917040413333333, 0.583707080000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 106 coordinates: [ 0.250373746666667, 0.917040413333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 107 coordinates: [ 0.583707080000000, 0.917040413333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 108 coordinates: [ 0.917040413333333, 0.917040413333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 91born_effective_charge:- # 1 (O) - [ -1.645124610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.814284050000000, 0.177238310000000 ] - [ -0.000000000000000, 0.282465670000000, -2.427313290000000 ]- # 2 (O) - [ -1.771994190000000, -0.073248186084809, -0.153492879242345 ] - [ -0.073248186245141, -1.687414470000000, -0.088619155246247 ] - [ -0.244622445504982, -0.141232834607555, -2.427313290000000 ]- # 3 (O) - [ -1.771994190000000, 0.073248186491880, 0.153492879242345 ] - [ 0.073248185838069, -1.687414470000000, -0.088619154753753 ] - [ 0.244622445504982, -0.141232835392445, -2.427313290000000 ]- # 4 (Hg) - [ 1.296534680000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.162873980000000, 0.144022630000000 ] - [ -0.000000000000000, 0.795028590000000, 2.427313290000000 ]- # 5 (Hg) - [ 1.946289155000000, 0.375135920637849, -0.124727256509921 ] - [ 0.375135921458979, 1.513119505000000, -0.072011315200099 ] - [ -0.688514954515279, -0.397514293895422, 2.427313290000000 ]- # 6 (Hg) - [ 1.946289155000000, -0.375135922722638, 0.124727256509921 ] - [ -0.375135919374190, 1.513119505000000, -0.072011314799901 ] - [ 0.688514954515279, -0.397514296104578, 2.427313290000000 ]dielectric_constant: - [ 6.033570540000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.033570540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.339169420000000 ]displacements:- atom: 1 displacement: [ -0.0050000000041042, 0.0086602540354748, 0.0000000000000000 ] forces: - [ 0.0529028600000000, -0.0415327400000000, 0.0486787200000000 ] - [ -0.0021942000000000, -0.0010401000000000, 0.0011857200000000 ] - [ -0.0022082900000000, -0.0010508700000000, 0.0015249000000000 ] - [ -0.0030183400000000, 0.0040564300000000, -0.0024457700000000 ] - [ 0.0015574000000000, 0.0014085400000000, 0.0002077300000000 ] - [ -0.0002312600000000, 0.0003799000000000, -0.0000922300000000 ] - 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