# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdab7923-46ef-4edf-91e9-646a89256bc1/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 Ga4GeO8 / C2/m (12) / materials id 29455](https://mdr.nims.go.jp/datasets/a5e90fba-67b0-4ffb-a8ee-c745a52ddb50) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.118393370000000, -1.507870305000000, 0.008000110000000 ] # a - [ 6.118393370000000, 1.507870305000000, 0.008000110000000 ] # b - [ -5.409641730000000, 0.000000000000000, 7.702591750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.889546520000000, 0.889546520000000, 0.304754070000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.110453480000000, 0.110453480000000, 0.695245930000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.440217250000000, 0.440217250000000, 0.071684550000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.559782750000000, 0.559782750000000, 0.928315450000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.646127440000000, 0.646127440000000, 0.462961020000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.839872920000000, 0.839872920000000, 0.784100270000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.160127080000000, 0.160127080000000, 0.215899730000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.353872560000000, 0.353872560000000, 0.537038980000000 ] mass: 15.999400 - symbol: Ga # 9 coordinates: [ 0.463077280000000, 0.463077280000000, 0.283611490000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.536922720000000, 0.536922720000000, 0.716388510000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.758158590000000, 0.758158590000000, 0.360423790000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.241841410000000, 0.241841410000000, 0.639576210000000 ] mass: 69.723000 - symbol: Ge # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.081645823524233, -0.331593505318085, 0.057341044203324 ] # a* - [ 0.081645823524233, 0.331593505318085, 0.057341044203324 ] # b* - [ -0.000169598906559, 0.000000000000000, 0.129707319705438 ] # c*unit_cell: lattice: - [ 12.236786739999999, 0.000000000000000, 0.016000220000000 ] # a - [ 0.000000000000000, 3.015740610000000, 0.000000000000000 ] # b - [ -5.409641730000000, 0.000000000000000, 7.702591750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.889546520000000, 0.000000000000000, 0.304754070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.110453480000000, 0.000000000000000, 0.695245930000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.940217250000000, 0.500000000000000, 0.071684550000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.059782750000000, 0.500000000000000, 0.928315450000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.146127440000000, 0.500000000000000, 0.462961020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.339872920000000, 0.500000000000000, 0.784100270000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.660127080000000, 0.500000000000000, 0.215899730000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.853872560000000, 0.500000000000000, 0.537038980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.389546520000000, 0.500000000000000, 0.304754070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.610453480000000, 0.500000000000000, 0.695245930000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.440217250000000, 0.000000000000000, 0.071684550000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.559782750000000, 0.000000000000000, 0.928315450000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.646127440000000, 0.000000000000000, 0.462961020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.839872920000000, 0.000000000000000, 0.784100270000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.160127080000000, 0.000000000000000, 0.215899730000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.353872560000000, 0.000000000000000, 0.537038980000000 ] mass: 15.999400 reduced_to: 8 - symbol: Ga # 17 coordinates: [ 0.963077280000000, 0.500000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.036922720000000, 0.500000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.758158590000000, 0.000000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.241841410000000, 0.000000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.463077280000000, 0.000000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.536922720000000, 0.000000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 23 coordinates: [ 0.258158590000000, 0.500000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.741841410000000, 0.500000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ge # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25supercell: lattice: - [ 12.236786739999999, 0.000000000000000, 0.016000220000000 ] # a - [ 0.000000000000000, 12.062962440000000, 0.000000000000000 ] # b - 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symbol: O # 45 coordinates: [ 0.559782750000000, 0.000000000000000, 0.928315450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.559782750000000, 0.250000000000000, 0.928315450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.559782750000000, 0.500000000000000, 0.928315450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.559782750000000, 0.750000000000000, 0.928315450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.646127440000000, 0.000000000000000, 0.462961020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.646127440000000, 0.250000000000000, 0.462961020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.646127440000000, 0.500000000000000, 0.462961020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.646127440000000, 0.750000000000000, 0.462961020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.839872920000000, 0.000000000000000, 0.784100270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.839872920000000, 0.250000000000000, 0.784100270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.839872920000000, 0.500000000000000, 0.784100270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.839872920000000, 0.750000000000000, 0.784100270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.160127080000000, 0.000000000000000, 0.215899730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.160127080000000, 0.250000000000000, 0.215899730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.160127080000000, 0.500000000000000, 0.215899730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.160127080000000, 0.750000000000000, 0.215899730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.353872560000000, 0.000000000000000, 0.537038980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.353872560000000, 0.250000000000000, 0.537038980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.353872560000000, 0.500000000000000, 0.537038980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.353872560000000, 0.750000000000000, 0.537038980000000 ] mass: 15.999400 reduced_to: 29 - symbol: Ga # 65 coordinates: [ 0.963077280000000, 0.125000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.963077280000000, 0.375000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.963077280000000, 0.625000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.963077280000000, 0.875000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.036922720000000, 0.125000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 70 coordinates: [ 0.036922720000000, 0.375000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 71 coordinates: [ 0.036922720000000, 0.625000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 72 coordinates: [ 0.036922720000000, 0.875000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 73 coordinates: [ 0.758158590000000, 0.000000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.758158590000000, 0.250000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.758158590000000, 0.500000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.758158590000000, 0.750000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.241841410000000, 0.000000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 78 coordinates: [ 0.241841410000000, 0.250000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 79 coordinates: [ 0.241841410000000, 0.500000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 80 coordinates: [ 0.241841410000000, 0.750000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 81 coordinates: [ 0.463077280000000, 0.000000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 82 coordinates: [ 0.463077280000000, 0.250000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 83 coordinates: [ 0.463077280000000, 0.500000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 84 coordinates: [ 0.463077280000000, 0.750000000000000, 0.283611490000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 85 coordinates: [ 0.536922720000000, 0.000000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 86 coordinates: [ 0.536922720000000, 0.250000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 87 coordinates: [ 0.536922720000000, 0.500000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 88 coordinates: [ 0.536922720000000, 0.750000000000000, 0.716388510000000 ] mass: 69.723000 reduced_to: 69 - symbol: Ga # 89 coordinates: [ 0.258158590000000, 0.125000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 90 coordinates: [ 0.258158590000000, 0.375000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 91 coordinates: [ 0.258158590000000, 0.625000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 92 coordinates: [ 0.258158590000000, 0.875000000000000, 0.360423790000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 93 coordinates: [ 0.741841410000000, 0.125000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 94 coordinates: [ 0.741841410000000, 0.375000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 95 coordinates: [ 0.741841410000000, 0.625000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 96 coordinates: [ 0.741841410000000, 0.875000000000000, 0.639576210000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ge # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -2.501121720000000, -0.000000000000000, 0.344325240000000 ] - [ 0.000000000000000, -2.231847010000000, -0.000000000000000 ] - [ 0.225814210000000, 0.000000000000000, -1.189210870000000 ]- # 2 (O) - [ -2.501121720000000, -0.000000000000000, 0.344325240000000 ] - [ 0.000000000000000, -2.231847010000000, -0.000000000000000 ] - [ 0.225814210000000, 0.000000000000000, -1.189210870000000 ]- # 3 (O) - [ -1.651529250000000, 0.000000000000000, 0.466062850000000 ] - [ -0.000000000000000, -2.254487620000000, -0.000000000000000 ] - [ 0.720045250000000, 0.000000000000000, -2.109563350000000 ]- # 4 (O) - [ -1.651529250000000, 0.000000000000000, 0.466062850000000 ] - [ -0.000000000000000, -2.254487620000000, -0.000000000000000 ] - [ 0.720045250000000, 0.000000000000000, -2.109563350000000 ]- # 5 (O) - [ -2.081106700000000, -0.000000000000000, -0.160342200000000 ] - [ 0.000000000000000, -1.966948700000000, 0.000000000000000 ] - [ -0.217482940000000, -0.000000000000000, -2.262590340000000 ]- # 6 (O) - [ -1.473919020000000, 0.000000000000000, -0.527834350000000 ] - [ -0.000000000000000, -2.129645820000000, 0.000000000000000 ] - [ -0.494821210000000, -0.000000000000000, -2.468377360000000 ]- # 7 (O) - [ -1.473919020000000, 0.000000000000000, -0.527834350000000 ] - [ -0.000000000000000, -2.129645820000000, 0.000000000000000 ] - [ -0.494821210000000, -0.000000000000000, -2.468377360000000 ]- # 8 (O) - [ -2.081106700000000, -0.000000000000000, -0.160342200000000 ] - [ 0.000000000000000, -1.966948700000001, 0.000000000000000 ] - [ -0.217482940000000, -0.000000000000000, -2.262590340000000 ]- # 9 (Ga) - [ 2.896669860000000, 0.000000000000000, -0.268220530000000 ] - [ -0.000000000000000, 2.860717630000000, 0.000000000000000 ] - [ -0.060443040000000, -0.000000000000000, 2.747600690000000 ]- # 10 (Ga) - [ 2.896669860000000, 0.000000000000000, -0.268220530000000 ] - [ -0.000000000000000, 2.860717630000000, 0.000000000000000 ] - [ -0.060443040000000, -0.000000000000000, 2.747600690000000 ]- # 11 (Ga) - [ 3.386397320000000, -0.000000000000000, -0.099529170000000 ] - [ 0.000000000000000, 3.411093420000000, 0.000000000000000 ] - [ -0.037132550000000, -0.000000000000000, 3.054072480000000 ]- # 12 (Ga) - [ 3.386397320000000, -0.000000000000000, -0.099529170000000 ] - 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