# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/059f63fd-981f-46d9-abd3-4f6c3c1e763e/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 Sm2Ge2O7 / C2/m (12) / materials id 754621](https://mdr.nims.go.jp/datasets/cd62411f-d595-4f59-890e-bceb966ff7d9) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.572054645000000, -4.645682250000000, 0.008916050000000 ] # a - [ 3.572054645000000, 4.645682250000000, 0.008916050000000 ] # b - [ -1.020989700000000, 0.000000000000000, 4.868435150000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.303601290000000, 0.696398710000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.696398710000000, 0.303601290000000, 0.500000000000000 ] mass: 150.360000 - symbol: Ge # 3 coordinates: [ 0.227615150000000, 0.227615150000000, 0.912965080000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.772384850000000, 0.772384850000000, 0.087034920000000 ] mass: 72.640000 - symbol: O # 5 coordinates: [ 0.397059890000000, 0.085371690000000, 0.717355370000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.085371690000000, 0.397059890000000, 0.717355370000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.394760840000000, 0.394760840000000, 0.223468830000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.605239160000000, 0.605239160000000, 0.776531170000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.602940110000000, 0.914628310000000, 0.282644630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.914628310000000, 0.602940110000000, 0.282644630000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.139902228512680, -0.107626818429091, 0.029339763171847 ] # a* - [ 0.139902228512680, 0.107626818429091, 0.029339763171847 ] # b* - [ -0.000512433759965, 0.000000000000000, 0.205297344960864 ] # c*unit_cell: lattice: - [ 7.144109290000000, 0.000000000000000, 0.017832100000000 ] # a - [ 0.000000000000000, 9.291364500000000, 0.000000000000000 ] # b - [ -1.020989700000000, 0.000000000000000, 4.868435150000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.500000000000000, 0.196398710000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.500000000000000, 0.803601290000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.000000000000000, 0.696398710000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.000000000000000, 0.303601290000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Ge # 5 coordinates: [ 0.227615150000000, 0.000000000000000, 0.912965080000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.772384850000000, 0.000000000000000, 0.087034920000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.727615150000000, 0.500000000000000, 0.912965080000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 8 coordinates: [ 0.272384850000000, 0.500000000000000, 0.087034920000000 ] mass: 72.640000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.241215790000000, 0.844155900000000, 0.717355370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.241215790000000, 0.155844100000000, 0.717355370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.394760840000000, 0.000000000000000, 0.223468830000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.605239160000000, 0.000000000000000, 0.776531170000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.758784210000000, 0.155844100000000, 0.282644630000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.758784210000000, 0.844155900000000, 0.282644630000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.741215790000000, 0.344155900000000, 0.717355370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.741215790000000, 0.655844100000000, 0.717355370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.894760840000000, 0.500000000000000, 0.223468830000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 19 coordinates: [ 0.105239160000000, 0.500000000000000, 0.776531170000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: Sm # 6 coordinates: [ 0.750000000000000, 0.803601290000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.250000000000000, 0.803601290000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 8 coordinates: [ 0.750000000000000, 0.803601290000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 9 coordinates: [ 0.000000000000000, 0.696398710000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 10 coordinates: [ 0.500000000000000, 0.696398710000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 11 coordinates: [ 0.000000000000000, 0.696398710000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 12 coordinates: [ 0.500000000000000, 0.696398710000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 13 coordinates: [ 0.000000000000000, 0.303601290000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 14 coordinates: [ 0.500000000000000, 0.303601290000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 5 - 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symbol: O # 33 coordinates: [ 0.120607895000000, 0.844155900000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.620607895000000, 0.844155900000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.120607895000000, 0.844155900000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.620607895000000, 0.844155900000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.120607895000000, 0.155844100000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.620607895000000, 0.155844100000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.120607895000000, 0.155844100000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.620607895000000, 0.155844100000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.197380420000000, 0.000000000000000, 0.111734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.697380420000000, 0.000000000000000, 0.111734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.197380420000000, 0.000000000000000, 0.611734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.697380420000000, 0.000000000000000, 0.611734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.302619580000000, 0.000000000000000, 0.388265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.802619580000000, 0.000000000000000, 0.388265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.302619580000000, 0.000000000000000, 0.888265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.802619580000000, 0.000000000000000, 0.888265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.379392105000000, 0.155844100000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.879392105000000, 0.155844100000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.379392105000000, 0.155844100000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.879392105000000, 0.155844100000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.379392105000000, 0.844155900000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.879392105000000, 0.844155900000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.379392105000000, 0.844155900000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.879392105000000, 0.844155900000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.370607895000000, 0.344155900000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.870607895000000, 0.344155900000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.370607895000000, 0.344155900000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 64 coordinates: [ 0.870607895000000, 0.344155900000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 65 coordinates: [ 0.370607895000000, 0.655844100000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.870607895000000, 0.655844100000000, 0.358677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.370607895000000, 0.655844100000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 68 coordinates: [ 0.870607895000000, 0.655844100000000, 0.858677685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 69 coordinates: [ 0.447380420000000, 0.500000000000000, 0.111734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.947380420000000, 0.500000000000000, 0.111734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.447380420000000, 0.500000000000000, 0.611734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 72 coordinates: [ 0.947380420000000, 0.500000000000000, 0.611734415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 73 coordinates: [ 0.052619580000000, 0.500000000000000, 0.388265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.552619580000000, 0.500000000000000, 0.388265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 75 coordinates: [ 0.052619580000000, 0.500000000000000, 0.888265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 76 coordinates: [ 0.552619580000000, 0.500000000000000, 0.888265585000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 81 coordinates: [ 0.129392105000000, 0.655844100000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.629392105000000, 0.655844100000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.129392105000000, 0.655844100000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 84 coordinates: [ 0.629392105000000, 0.655844100000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 85 coordinates: [ 0.129392105000000, 0.344155900000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.629392105000000, 0.344155900000000, 0.141322315000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.129392105000000, 0.344155900000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.629392105000000, 0.344155900000000, 0.641322315000000 ] mass: 15.999400 reduced_to: 57born_effective_charge:- # 1 (Sm) - [ 4.225757800000000, 0.000000000000000, 0.164396920000000 ] - [ 0.000000000000000, 4.014053600000000, 0.000000000000000 ] - [ 0.189952880000000, 0.000000000000000, 3.458466650000000 ]- # 2 (Sm) - [ 4.225757800000000, 0.000000000000000, 0.164396920000000 ] - [ 0.000000000000000, 4.014053600000000, 0.000000000000000 ] - [ 0.189952880000000, 0.000000000000000, 3.458466650000000 ]- # 3 (Ge) - [ 3.840211490000000, 0.000000000000000, -0.091412540000000 ] - [ 0.000000000000000, 3.283728380000000, -0.000000000000000 ] - [ -0.122113440000000, -0.000000000000000, 3.633257720000000 ]- # 4 (Ge) - [ 3.840211490000000, 0.000000000000000, -0.091412540000000 ] - [ 0.000000000000000, 3.283728380000000, -0.000000000000000 ] - [ -0.122113440000000, -0.000000000000000, 3.633257720000000 ]- # 5 (O) - [ -2.271136320000000, -0.109617470000000, 0.168003810000000 ] - [ -0.272732150000000, -2.258006220000000, -0.838107140000000 ] - [ 0.113740000000000, -0.787660140000000, -1.869445110000000 ]- # 6 (O) - [ -2.271136320000000, 0.109617470000000, 0.168003810000000 ] - [ 0.272732150000000, -2.258006220000000, 0.838107140000000 ] - [ 0.113740000000000, 0.787660140000000, -1.869445110000000 ]- # 7 (O) - [ -1.709843120000000, 0.000000000000000, -0.729338270000000 ] - [ 0.000000000000000, -2.172642030000000, -0.000000000000000 ] - [ -0.605687780000000, -0.000000000000000, -2.648523860000000 ]- # 8 (O) - [ -1.709843120000000, 0.000000000000000, -0.729338270000000 ] - [ 0.000000000000000, -2.172642030000000, -0.000000000000000 ] - [ -0.605687780000000, -0.000000000000000, -2.648523860000000 ]- # 9 (O) - [ -3.627707060000000, -0.000000000000000, 0.640692550000000 ] - [ -0.000000000000000, -1.218255010000000, 0.000000000000000 ] - [ 0.620736690000000, 0.000000000000000, -1.408620590000000 ]- # 10 (O) - 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