# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1be06380-93c2-43b8-a60f-476bcda15d66/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 RbCaCO3F / P-62m (189) / materials id 867757](https://mdr.nims.go.jp/datasets/027d7b8f-7d6a-4757-9038-cb2483486d7e) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.153618070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.576809030000000, 7.927265780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.416079030000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.282294520000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.717705480000000, 0.717705480000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.282294520000000, 0.000000000000000 ] mass: 85.467800 - symbol: Ca # 4 coordinates: [ 0.386977120000000, 0.386977120000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.613022880000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.613022880000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: C # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 - symbol: O # 10 coordinates: [ 0.141122950000000, 0.141122950000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.858877050000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.858877050000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.204231350000000, 0.515027370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.310796010000000, 0.795768650000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.484972630000000, 0.689203990000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.795768650000000, 0.310796010000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.689203990000000, 0.484972630000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.515027370000000, 0.204231350000000, 0.500000000000000 ] mass: 15.999400 - symbol: F # 19 coordinates: [ 0.384514670000000, 0.384514670000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.615485330000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.615485330000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.109246419541732, 0.063073449702574, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126146899542959, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.226445222833795 ] # c*unit_cell: lattice: - [ 9.153618070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.576809030000000, 7.927265780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.416079030000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.282294520000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.717705480000000, 0.717705480000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.282294520000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.386977120000000, 0.386977120000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.613022880000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.613022880000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.141122950000000, 0.141122950000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.858877050000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.858877050000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.204231350000000, 0.515027370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.310796010000000, 0.795768650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.484972630000000, 0.689203990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.795768650000000, 0.310796010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.689203990000000, 0.484972630000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.515027370000000, 0.204231350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.384514670000000, 0.384514670000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.615485330000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.615485330000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21supercell: lattice: - [ 9.153618070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.576809030000000, 7.927265780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.248237090000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.282294520000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.282294520000000, 0.000000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.282294520000000, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.717705480000000, 0.717705480000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.717705480000000, 0.717705480000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 6 coordinates: [ 0.717705480000000, 0.717705480000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.282294520000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.000000000000000, 0.282294520000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.282294520000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.386977120000000, 0.386977120000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.386977120000000, 0.386977120000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.386977120000000, 0.386977120000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.613022880000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.000000000000000, 0.613022880000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.613022880000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.613022880000000, 0.000000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.613022880000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 18 coordinates: [ 0.613022880000000, 0.000000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 16 - symbol: C # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 19 - symbol: C # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 22 - symbol: C # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.141122950000000, 0.141122950000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.141122950000000, 0.141122950000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.141122950000000, 0.141122950000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.858877050000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.858877050000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.858877050000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.858877050000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.858877050000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.858877050000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.204231350000000, 0.515027370000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.204231350000000, 0.515027370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.204231350000000, 0.515027370000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.310796010000000, 0.795768650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.310796010000000, 0.795768650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.310796010000000, 0.795768650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.484972630000000, 0.689203990000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.484972630000000, 0.689203990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.484972630000000, 0.689203990000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.795768650000000, 0.310796010000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.795768650000000, 0.310796010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.795768650000000, 0.310796010000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.689203990000000, 0.484972630000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.689203990000000, 0.484972630000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.689203990000000, 0.484972630000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.515027370000000, 0.204231350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.515027370000000, 0.204231350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.515027370000000, 0.204231350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: F # 55 coordinates: [ 0.384514670000000, 0.384514670000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.384514670000000, 0.384514670000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.384514670000000, 0.384514670000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.000000000000000, 0.615485330000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.000000000000000, 0.615485330000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 58 - symbol: F # 60 coordinates: [ 0.000000000000000, 0.615485330000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 58 - symbol: F # 61 coordinates: [ 0.615485330000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.615485330000000, 0.000000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.615485330000000, 0.000000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Rb) - [ 1.236545020000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.222934590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.329438340000000 ]- # 2 (Rb) - [ 1.226337197500000, 0.005893489057940, 0.000000000000000 ] - [ 0.005893489078490, 1.233142412500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.329438340000000 ]- # 3 (Rb) - [ 1.226337197500000, -0.005893489070817, 0.000000000000000 ] - [ -0.005893489065613, 1.233142412500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.329438340000000 ]- # 4 (Ca) - [ 2.484150850000000, -0.051225040000000, 0.000000000000000 ] - [ -0.051225040000000, 2.425001270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.382590030000000 ]- # 5 (Ca) - [ 2.484150850949874, 0.051225039384900, 0.000000000000000 ] - [ 0.051225039518280, 2.425001269050126, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.382590030000000 ]- # 6 (Ca) - [ 2.395426479050126, 0.000000000459103, 0.000000000000000 ] - [ 0.000000000637717, 2.513725640949874, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.382590030000000 ]- # 7 (C) - [ 2.911644010000000, 0.057800450000000, 0.000000000000000 ] - [ -0.057800440000000, 2.911644010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.148229180000000 ]- # 8 (C) - [ 3.258824740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.258824740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.148537510000000 ]- # 9 (C) - [ 2.911644005619060, -0.057800442411990, 0.000000000000000 ] - [ 0.057800447588011, 2.911644014380940, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.148229180000000 ]- # 10 (O) - [ -1.561053350000000, -0.748328770000000, 0.000000000000000 ] - [ -0.748328770000000, -2.425148980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.777901870000000 ]- # 11 (O) - [ -1.561053347297237, 0.748328767465304, 0.000000000000000 ] - [ 0.748328769413814, -2.425148982702762, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.777901870000000 ]- # 12 (O) - [ -2.857196797702762, 0.000000000255791, 0.000000000000000 ] - [ 0.000000002865091, -1.129005532297237, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.777901870000000 ]- # 13 (O) - [ -1.579175290000000, -0.352693380000000, 0.000000000000000 ] - [ -0.280306240000000, -2.166797920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653542440000000 ]- # 14 (O) - [ -1.745795386760891, 0.376504397184655, 0.000000000000000 ] - [ 0.448891538344190, -2.000177823239109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653542440000000 ]- # 15 (O) - [ -2.293989138307595, -0.132391728288006, 0.000000000000000 ] - [ -0.060004587099477, -1.451984071692405, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653542440000000 ]- # 16 (O) - [ -2.293989138140587, 0.132391728288006, 0.000000000000000 ] - [ 0.060004588161641, -1.451984071859413, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653542440000000 ]- # 17 (O) - [ -1.579175289555088, 0.352693380000000, 0.000000000000000 ] - [ 0.280306239258732, -2.166797920444912, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653542440000000 ]- # 18 (O) - [ -1.745795387235839, -0.376504397184655, 0.000000000000000 ] - [ -0.448891538665085, -2.000177822764161, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653542440000000 ]- # 19 (F) - [ -0.952297640000000, -0.035186210000000, 0.000000000000000 ] - [ -0.035186210000000, -0.992927180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.775373590000000 ]- # 20 (F) - [ -0.952297643277106, 0.035186211846229, 0.000000000000000 ] - [ 0.035186211937847, -0.992927176722894, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.775373590000000 ]- # 21 (F) - 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