# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac1e9537-f951-433c-8ffb-eaa70a97c884/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 HoGaO3 / P6_3cm (185) / materials id 769045](https://mdr.nims.go.jp/datasets/87e0c964-3933-47b8-9df6-b5518148a2f8) ## 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_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.011256290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.005628150000000, 5.205900660000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.347323405000000, 0.000000000000000, 0.340088150000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.847323405000000, 0.000000000000000, 0.340088150000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.347323405000000, 0.500000000000000, 0.340088150000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.847323405000000, 0.500000000000000, 0.340088150000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Ho) - [ 3.905359020000001, -0.116292480000000, 0.000000000000000 ] - [ 0.116292480000000, 3.905359020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.419530830000000 ]- # 2 (Ho) - [ 3.820402370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.820402370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.482387590000000 ]- # 3 (Ho) - [ 3.820402370000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.820402370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.482387590000000 ]- # 4 (Ho) - [ 3.905359020025426, 0.116292480044038, 0.000000000000000 ] - [ -0.116292479955962, 3.905359019974575, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.419530830000000 ]- # 5 (Ho) - [ 3.905359020248812, -0.116292480044038, 0.000000000000000 ] - [ 0.116292479955962, 3.905359019751189, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.419530830000000 ]- # 6 (Ho) - [ 3.905359019862882, 0.116292480237496, 0.000000000000000 ] - [ -0.116292479762505, 3.905359020137118, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.419530830000000 ]- # 7 (Ga) - [ 2.869649210000000, -0.003640260000000, -0.085446210000000 ] - [ -0.003640260000000, 2.865445800000000, -0.147997180000000 ] - [ -0.041351590000000, -0.071623060000000, 3.443295480000000 ]- # 8 (Ga) - [ 2.869649210000000, -0.003640260000000, 0.085446210000000 ] - [ -0.003640260000000, 2.865445800000000, 0.147997180000000 ] - [ 0.041351590000000, 0.071623060000000, 3.443295480000000 ]- # 9 (Ga) - [ 2.869649210136380, 0.003640259927136, -0.085446212600815 ] - [ 0.003640259915386, 2.865445799863620, 0.147997178334285 ] - [ -0.041351594441118, 0.071623057515352, 3.443295480000000 ]- # 10 (Ga) - [ 2.869649210136380, 0.003640259927136, 0.085446212600815 ] - [ 0.003640259915386, 2.865445799863620, -0.147997178334285 ] - [ 0.041351594441118, -0.071623057515352, 3.443295480000000 ]- # 11 (Ga) - [ 2.863344094863620, 0.000000000087732, -0.170892422600815 ] - [ 0.000000000069746, 2.871750915136381, -0.000000001665715 ] - [ -0.082703184441118, -0.000000002484649, 3.443295480000000 ]- # 12 (Ga) - [ 2.863344094863620, 0.000000000087732, 0.170892422600815 ] - [ 0.000000000069746, 2.871750915136381, 0.000000001665715 ] - [ 0.082703184441118, 0.000000002484649, 3.443295480000000 ]- # 13 (O) - [ -2.321213430000000, 0.032883900000000, -0.095028880000000 ] - [ 0.032883900000000, -2.283242380000000, -0.164594840000000 ] - [ -0.066402530000000, -0.115012560000000, -2.383569180000000 ]- # 14 (O) - [ -2.205666900000000, -0.012830600000000, -0.089338690000000 ] - [ -0.012830600000000, -2.220482400000000, -0.154739150000000 ] - [ -0.054821580000000, -0.094953760000000, -2.506714160000000 ]- # 15 (O) - [ -2.205666900000000, -0.012830600000000, 0.089338690000000 ] - [ -0.012830600000000, -2.220482400000000, 0.154739150000000 ] - [ 0.054821580000000, 0.094953760000000, -2.506714160000000 ]- # 16 (O) - [ -2.321213430000000, 0.032883900000000, 0.095028880000000 ] - [ 0.032883900000000, -2.283242380000000, 0.164594840000000 ] - [ 0.066402530000000, 0.115012560000000, -2.383569180000000 ]- # 17 (O) - [ -2.232869210000000, 0.004371450000000, 0.000000000000000 ] - [ -0.004371450000000, -2.232869210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.972069180000000 ]- # 18 (O) - [ -2.232869210000956, -0.004371450001655, 0.000000000000000 ] - [ 0.004371449998345, -2.232869209999044, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.972069180000000 ]- # 19 (O) - [ -2.222116830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.222116830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.036347310000000 ]- # 20 (O) - [ -2.222116830000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.222116830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.036347310000000 ]- # 21 (O) - [ -2.321213435275507, -0.032883897007257, -0.095028872807821 ] - [ -0.032883896901112, -2.283242374724493, 0.164594843969866 ] - [ -0.066402533689137, 0.115012557997628, -2.383569180000000 ]- # 22 (O) - [ -2.205666899454203, 0.012830599705592, -0.089338689893842 ] - [ 0.012830599664176, -2.220482400545797, 0.154739149889680 ] - [ -0.054821578324091, 0.094953761072893, -2.506714160000000 ]- # 23 (O) - [ -2.264256849724493, -0.000000003127056, -0.190057752807821 ] - [ -0.000000002964575, -2.340198960275507, 0.000000003969866 ] - [ -0.132805063689137, -0.000000002002372, -2.383569180000000 ]- # 24 (O) - [ -2.205666899454203, 0.012830599705592, 0.089338689893842 ] - [ 0.012830599664176, -2.220482400545797, -0.154739149889680 ] - [ 0.054821578324091, -0.094953761072893, -2.506714160000000 ]- # 25 (O) - [ -2.321213435275507, -0.032883897007257, 0.095028872807821 ] - [ -0.032883896901112, -2.283242374724493, -0.164594843969866 ] - [ 0.066402533689137, -0.115012557997628, -2.383569180000000 ]- # 26 (O) - [ -2.227890150545797, 0.000000000346814, -0.178677379893842 ] - [ 0.000000000283418, -2.198259149454203, -0.000000000110320 ] - [ -0.109643158324091, 0.000000001072893, -2.506714160000000 ]- # 27 (O) - [ -2.232869210009353, 0.004371450001655, 0.000000000000000 ] - [ -0.004371449998345, -2.232869209990647, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.972069180000000 ]- # 28 (O) - [ -2.232869209994846, -0.004371450008928, 0.000000000000000 ] - [ 0.004371449991073, -2.232869210005154, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.972069180000000 ]- # 29 (O) - [ -2.227890150545797, 0.000000000346814, 0.178677379893842 ] - [ 0.000000000283418, -2.198259149454203, 0.000000000110320 ] - [ 0.109643158324091, -0.000000001072893, -2.506714160000000 ]- # 30 (O) - [ -2.264256849724493, -0.000000003127056, 0.190057752807821 ] - [ -0.000000002964575, -2.340198960275507, -0.000000003969866 ] - [ 0.132805063689137, 0.000000002002372, -2.383569180000000 ]dielectric_constant: - [ 4.236805290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.236805300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.262206470000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1858931800000000, 0.0000388000000000, -0.0001659100000000 ] - [ 0.0094151100000000, -0.0002856700000000, 0.0001213800000000 ] - [ 0.0004657000000000, -0.0048846500000000, -0.0001759500000000 ] - [ 0.0009605600000000, 0.0051711600000000, 0.0000623000000000 ] - [ 0.0227331200000000, 0.0197882900000000, 0.0021816600000000 ] - [ 0.0227216700000000, -0.0205683900000000, -0.0080411100000000 ] - 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