# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54e6c7f5-4897-4973-a323-1f25554accb2/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 Ga(IO3)3 / P6_3 (173) / materials id 561104](https://mdr.nims.go.jp/datasets/6cabb909-e2bd-4f2b-af77-40640bd80be6) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.048666819999999, 0.000000060000000, 0.000000000000000 ] # a - [ -4.524333490000000, 7.836375310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.177470820000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.610147910000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.110147910000000 ] mass: 69.723000 - symbol: I # 3 coordinates: [ 0.685046200000000, 0.023084380000000, 0.234790760000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.314953800000000, 0.976915620000000, 0.734790760000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.023084380000000, 0.338038200000000, 0.734790760000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.338038200000000, 0.314953800000000, 0.234790760000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.661961800000000, 0.685046200000000, 0.734790760000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.976915620000000, 0.661961800000000, 0.234790760000000 ] mass: 126.904470 - symbol: O # 9 coordinates: [ 0.837455540000000, 0.060445380000000, 0.487342920000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.569474760000000, 0.123243380000000, 0.397597260000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.876756620000000, 0.446231370000000, 0.397597260000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.777010160000000, 0.837455540000000, 0.987342920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.222989840000000, 0.162544460000000, 0.487342920000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.060445380000000, 0.222989840000000, 0.987342920000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.718635450000000, 0.525232370000000, 0.845143080000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.553768630000000, 0.430525240000000, 0.397597260000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.474767630000000, 0.193403070000000, 0.845143080000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.939554620000000, 0.777010160000000, 0.487342920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.430525240000000, 0.876756620000000, 0.897597260000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.123243380000000, 0.553768630000000, 0.897597260000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.281364550000000, 0.474767630000000, 0.345143080000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.525232370000000, 0.806596930000000, 0.345143080000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.446231370000000, 0.569474760000000, 0.897597260000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.806596930000000, 0.281364550000000, 0.845143080000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.162544460000000, 0.939554620000000, 0.987342920000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.193403070000000, 0.718635450000000, 0.345143080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.110513517191442, 0.063805010243560, 0.000000000000000 ] # a* - [ -0.000000000846158, 0.127610018230699, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193144497529008 ] # c*unit_cell: lattice: - [ 9.048666819999999, 0.000000060000000, 0.000000000000000 ] # a - [ -4.524333490000000, 7.836375310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.177470820000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.610147910000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.110147910000000 ] mass: 69.723000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.685046200000000, 0.023084380000000, 0.234790760000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.314953800000000, 0.976915620000000, 0.734790760000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.023084380000000, 0.338038200000000, 0.734790760000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.338038200000000, 0.314953800000000, 0.234790760000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.661961800000000, 0.685046200000000, 0.734790760000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.976915620000000, 0.661961800000000, 0.234790760000000 ] mass: 126.904470 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.837455540000000, 0.060445380000000, 0.487342920000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.569474760000000, 0.123243380000000, 0.397597260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.876756620000000, 0.446231370000000, 0.397597260000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.777010160000000, 0.837455540000000, 0.987342920000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.222989840000000, 0.162544460000000, 0.487342920000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.060445380000000, 0.222989840000000, 0.987342920000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.718635450000000, 0.525232370000000, 0.845143080000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.553768630000000, 0.430525240000000, 0.397597260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.474767630000000, 0.193403070000000, 0.845143080000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.939554620000000, 0.777010160000000, 0.487342920000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.430525240000000, 0.876756620000000, 0.897597260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.123243380000000, 0.553768630000000, 0.897597260000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.281364550000000, 0.474767630000000, 0.345143080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.525232370000000, 0.806596930000000, 0.345143080000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.446231370000000, 0.569474760000000, 0.897597260000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.806596930000000, 0.281364550000000, 0.845143080000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.162544460000000, 0.939554620000000, 0.987342920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.193403070000000, 0.718635450000000, 0.345143080000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.048666819999999, 0.000000060000000, 0.000000000000000 ] # a - [ -4.524333490000000, 7.836375310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.354941640000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.305073955000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.805073955000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055073955000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555073955000000 ] mass: 69.723000 reduced_to: 3 - symbol: I # 5 coordinates: [ 0.685046200000000, 0.023084380000000, 0.117395380000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.685046200000000, 0.023084380000000, 0.617395380000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.314953800000000, 0.976915620000000, 0.367395380000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.314953800000000, 0.976915620000000, 0.867395380000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 9 coordinates: [ 0.023084380000000, 0.338038200000000, 0.367395380000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.023084380000000, 0.338038200000000, 0.867395380000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 11 coordinates: [ 0.338038200000000, 0.314953800000000, 0.117395380000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.338038200000000, 0.314953800000000, 0.617395380000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 13 coordinates: [ 0.661961800000000, 0.685046200000000, 0.367395380000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.661961800000000, 0.685046200000000, 0.867395380000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 15 coordinates: [ 0.976915620000000, 0.661961800000000, 0.117395380000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.976915620000000, 0.661961800000000, 0.617395380000000 ] mass: 126.904470 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.837455540000000, 0.060445380000000, 0.243671460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.837455540000000, 0.060445380000000, 0.743671460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.569474760000000, 0.123243380000000, 0.198798630000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.569474760000000, 0.123243380000000, 0.698798630000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.876756620000000, 0.446231370000000, 0.198798630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.876756620000000, 0.446231370000000, 0.698798630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.777010160000000, 0.837455540000000, 0.493671460000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.777010160000000, 0.837455540000000, 0.993671460000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.222989840000000, 0.162544460000000, 0.243671460000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.222989840000000, 0.162544460000000, 0.743671460000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.060445380000000, 0.222989840000000, 0.493671460000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.060445380000000, 0.222989840000000, 0.993671460000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.718635450000000, 0.525232370000000, 0.422571540000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.718635450000000, 0.525232370000000, 0.922571540000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.553768630000000, 0.430525240000000, 0.198798630000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.553768630000000, 0.430525240000000, 0.698798630000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.474767630000000, 0.193403070000000, 0.422571540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.474767630000000, 0.193403070000000, 0.922571540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.939554620000000, 0.777010160000000, 0.243671460000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.939554620000000, 0.777010160000000, 0.743671460000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.430525240000000, 0.876756620000000, 0.448798630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.430525240000000, 0.876756620000000, 0.948798630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.123243380000000, 0.553768630000000, 0.448798630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.123243380000000, 0.553768630000000, 0.948798630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.281364550000000, 0.474767630000000, 0.172571540000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.281364550000000, 0.474767630000000, 0.672571540000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.525232370000000, 0.806596930000000, 0.172571540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.525232370000000, 0.806596930000000, 0.672571540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.446231370000000, 0.569474760000000, 0.448798630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.446231370000000, 0.569474760000000, 0.948798630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.806596930000000, 0.281364550000000, 0.422571540000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.806596930000000, 0.281364550000000, 0.922571540000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.162544460000000, 0.939554620000000, 0.493671460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.162544460000000, 0.939554620000000, 0.993671460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.193403070000000, 0.718635450000000, 0.172571540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.193403070000000, 0.718635450000000, 0.672571540000000 ] mass: 15.999400 reduced_to: 51born_effective_charge:- # 1 (Ga) - [ 4.014691190000000, -0.776462420000000, 0.000000000000000 ] - [ 0.776462430000000, 4.014691200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.060133740000000 ]- # 2 (Ga) - [ 4.014691206297607, -0.776462421283895, 0.000000000000000 ] - [ 0.776462428716105, 4.014691183702392, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.060133740000000 ]- # 3 (I) - [ 4.359144400000000, -0.061508670000000, -0.035833190000000 ] - [ -0.271512570000000, 4.463430400000000, 1.016242830000000 ] - [ -0.395940340000000, 0.967728260000000, 4.119083080000000 ]- # 4 (I) - [ 4.359144400000000, -0.061508670000000, 0.035833190000000 ] - [ -0.271512570000000, 4.463430400000000, -1.016242830000000 ] - [ 0.395940340000000, -0.967728260000000, 4.119083080000000 ]- # 5 (I) - [ 4.293156472475960, 0.233414422742266, 0.862175512697753 ] - [ 0.023410522006713, 4.529418327524040, 0.539153870973741 ] - [ 0.640107085519069, 0.826758519977505, 4.119083080000000 ]- # 6 (I) - [ 4.581561326396952, 0.143100097061693, 0.898008702697753 ] - [ -0.066903801529395, 4.241013473603048, -0.477088959026259 ] - [ 1.036047425519069, -0.140969740022495, 4.119083080000000 ]- # 7 (I) - [ 4.581561326396952, 0.143100097061693, -0.898008702697753 ] - [ -0.066903801529395, 4.241013473603048, 0.477088959026259 ] - [ -1.036047425519069, 0.140969740022495, 4.119083080000000 ]- # 8 (I) - [ 4.293156472475960, 0.233414422742266, -0.862175512697753 ] - [ 0.023410522006713, 4.529418327524040, -0.539153870973741 ] - [ -0.640107085519069, -0.826758519977505, 4.119083080000000 ]- # 9 (O) - [ -1.437466560000000, -0.441671800000000, -1.162064050000000 ] - [ -0.732374250000000, -1.744112580000000, -1.057787420000000 ] - [ -0.569133910000000, -0.595868980000000, -1.848946720000000 ]- # 10 (O) - [ -2.361244190000000, 0.448968350000000, 1.136594420000000 ] - [ 0.640732780000000, -1.850487890000000, -0.845211240000000 ] - [ 0.970649390000000, -0.358301940000000, -1.820287190000000 ]- # 11 (O) - [ -1.506322533892024, -0.147143535120678, 0.163677199252832 ] - [ 0.044620901529408, -2.705409546107976, 1.406925263699176 ] - [ -0.175026115880973, 1.019757999172923, -1.820287190000000 ]- # 12 (O) - [ -1.159074223467511, 0.571644359148749, 0.335038749331784 ] - [ 0.280941910236103, -2.022504916532490, -1.535270694397628 ] - [ 0.231470720540266, -0.790818916281599, -1.848946720000000 ]- # 13 (O) - [ -1.159074223467511, 0.571644359148749, -0.335038749331784 ] - [ 0.280941910236103, -2.022504916532490, 1.535270694397628 ] - [ -0.231470720540266, 0.790818916281599, -1.848946720000000 ]- # 14 (O) - [ -2.175827928092685, 0.306081118477949, -1.497102799331784 ] - [ 0.015378662526562, -1.005751211907315, 0.477483274397628 ] - [ -0.800604630540266, 0.194949936281599, -1.848946720000000 ]- # 15 (O) - [ -2.012519310000000, 0.811363720000000, -0.414987760000000 ] - [ 0.602664010000000, -2.093205070000000, -0.189118240000000 ] - [ 0.008454470000000, -0.427932200000000, -1.469893750000000 ]- # 16 (O) - [ -2.450031395078779, -0.589471463478733, -1.300271619252832 ] - [ -0.397707033186844, -1.761700684921221, -0.561714023699176 ] - [ -0.795623274119027, -0.661456059172923, -1.820287190000000 ]- # 17 (O) - [ -1.460741662682569, -0.284095039158623, 0.371275078946231 ] - [ -0.492794744231950, -2.644982717317431, -0.264830821673138 ] - [ 0.366372921105707, 0.221287884472798, -1.469893750000000 ]- # 18 (O) - [ -2.175827928092685, 0.306081118477949, 1.497102799331784 ] - [ 0.015378662526562, -1.005751211907315, -0.477483274397628 ] - [ 0.800604630540266, -0.194949936281599, -1.848946720000000 ]- # 19 (O) - [ -2.361244190000000, 0.448968350000000, -1.136594420000000 ] - [ 0.640732780000000, -1.850487890000000, 0.845211240000000 ] - [ -0.970649390000000, 0.358301940000000, -1.820287190000000 ]- # 20 (O) - [ -1.506322533892024, -0.147143535120678, -0.163677199252832 ] - [ 0.044620901529408, -2.705409546107976, -1.406925263699176 ] - [ 0.175026115880973, -1.019757999172923, -1.820287190000000 ]- # 21 (O) - [ -2.012519310000000, 0.811363720000000, 0.414987760000000 ] - 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