# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6b8d15c-66a4-43f1-9d97-5ede9186c8ae/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 Na2ZnSiO4 / Pc (7) / materials id 6391](https://mdr.nims.go.jp/datasets/efed3104-7282-4f28-8c16-677a5cb5286c) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.266285960000000, 0.000000000000000, -0.001101260000000 ] # a - [ 0.000000000000000, 5.469266600000000, 0.000000000000000 ] # b - [ -5.236128650000000, 0.000000000000000, 7.000348920000000 ] # c points: - symbol: O # 1 coordinates: [ 0.694273460000000, 0.290977230000000, 0.059714390000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.694273460000000, 0.709022770000000, 0.559714390000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.025174820000000, 0.342942940000000, 0.447743150000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.025174820000000, 0.657057060000000, 0.947743150000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.413784490000000, 0.210784410000000, 0.227661770000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.857618650000000, 0.102249690000000, 0.782543710000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.857618650000000, 0.897750310000000, 0.282543710000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.413784490000000, 0.789215590000000, 0.727661770000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.265047900000000, 0.824050850000000, 0.252763920000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.516178980000000, 0.682772570000000, 0.008092740000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.265047900000000, 0.175949150000000, 0.752763920000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.516178980000000, 0.317227430000000, 0.508092740000000 ] mass: 22.989769 - symbol: Si # 13 coordinates: [ 0.750562250000000, 0.812119620000000, 0.754795310000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.750562250000000, 0.187880380000000, 0.254795310000000 ] mass: 28.085500 - symbol: Zn # 15 coordinates: [ 0.001459430000000, 0.688382730000000, 0.502185010000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.001459430000000, 0.311617270000000, 0.002185010000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.189916849601294, 0.000000000000000, 0.142054213108434 ] # a* - [ 0.000000000000000, 0.182839871071562, 0.000000000000000 ] # b* - [ 0.000029876772170, 0.000000000000000, 0.142872369656501 ] # c*unit_cell: lattice: - [ 5.266285960000000, 0.000000000000000, -0.001101260000000 ] # a - [ 0.000000000000000, 5.469266600000000, 0.000000000000000 ] # b - [ -5.236128650000000, 0.000000000000000, 7.000348920000000 ] # c points: - symbol: O # 1 coordinates: [ 0.694273460000000, 0.290977230000000, 0.059714390000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.694273460000000, 0.709022770000000, 0.559714390000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.025174820000000, 0.342942940000000, 0.447743150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.025174820000000, 0.657057060000000, 0.947743150000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.413784490000000, 0.210784410000000, 0.227661770000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.857618650000000, 0.102249690000000, 0.782543710000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.857618650000000, 0.897750310000000, 0.282543710000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.413784490000000, 0.789215590000000, 0.727661770000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.265047900000000, 0.824050850000000, 0.252763920000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.516178980000000, 0.682772570000000, 0.008092740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.265047900000000, 0.175949150000000, 0.752763920000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.516178980000000, 0.317227430000000, 0.508092740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.750562250000000, 0.812119620000000, 0.754795310000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.750562250000000, 0.187880380000000, 0.254795310000000 ] mass: 28.085500 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.001459430000000, 0.688382730000000, 0.502185010000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.001459430000000, 0.311617270000000, 0.002185010000000 ] mass: 65.380000 reduced_to: 16supercell: lattice: - [ 10.532571920000001, 0.000000000000000, -0.002202520000000 ] # a - [ 0.000000000000000, 10.938533200000000, 0.000000000000000 ] # b - [ -10.472257300000001, 0.000000000000000, 14.000697840000001 ] # c points: - symbol: O # 1 coordinates: [ 0.347136730000000, 0.145488615000000, 0.029857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.847136730000000, 0.145488615000000, 0.029857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.347136730000000, 0.645488615000000, 0.029857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.847136730000000, 0.645488615000000, 0.029857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.347136730000000, 0.145488615000000, 0.529857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.847136730000000, 0.145488615000000, 0.529857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.347136730000000, 0.645488615000000, 0.529857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.847136730000000, 0.645488615000000, 0.529857195000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.347136730000000, 0.354511385000000, 0.279857195000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.847136730000000, 0.354511385000000, 0.279857195000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.347136730000000, 0.854511385000000, 0.279857195000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.847136730000000, 0.854511385000000, 0.279857195000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.347136730000000, 0.354511385000000, 0.779857195000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.847136730000000, 0.354511385000000, 0.779857195000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.347136730000000, 0.854511385000000, 0.779857195000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.847136730000000, 0.854511385000000, 0.779857195000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: O # 62 coordinates: [ 0.706892245000000, 0.394607795000000, 0.863830885000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.206892245000000, 0.894607795000000, 0.863830885000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.706892245000000, 0.894607795000000, 0.863830885000000 ] mass: 15.999400 reduced_to: 57 - symbol: Na # 65 coordinates: [ 0.132523950000000, 0.412025425000000, 0.126381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.632523950000000, 0.412025425000000, 0.126381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.132523950000000, 0.912025425000000, 0.126381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.632523950000000, 0.912025425000000, 0.126381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.132523950000000, 0.412025425000000, 0.626381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 70 coordinates: [ 0.632523950000000, 0.412025425000000, 0.626381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 71 coordinates: [ 0.132523950000000, 0.912025425000000, 0.626381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 72 coordinates: [ 0.632523950000000, 0.912025425000000, 0.626381960000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 73 coordinates: [ 0.258089490000000, 0.341386285000000, 0.004046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.758089490000000, 0.341386285000000, 0.004046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.258089490000000, 0.841386285000000, 0.004046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.758089490000000, 0.841386285000000, 0.004046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.258089490000000, 0.341386285000000, 0.504046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.758089490000000, 0.341386285000000, 0.504046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.258089490000000, 0.841386285000000, 0.504046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.758089490000000, 0.841386285000000, 0.504046370000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.132523950000000, 0.087974575000000, 0.376381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.632523950000000, 0.087974575000000, 0.376381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.132523950000000, 0.587974575000000, 0.376381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.632523950000000, 0.587974575000000, 0.376381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.132523950000000, 0.087974575000000, 0.876381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.632523950000000, 0.087974575000000, 0.876381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.132523950000000, 0.587974575000000, 0.876381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.632523950000000, 0.587974575000000, 0.876381960000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 89 coordinates: [ 0.258089490000000, 0.158613715000000, 0.254046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.758089490000000, 0.158613715000000, 0.254046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.258089490000000, 0.658613715000000, 0.254046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.758089490000000, 0.658613715000000, 0.254046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.258089490000000, 0.158613715000000, 0.754046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.758089490000000, 0.158613715000000, 0.754046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.258089490000000, 0.658613715000000, 0.754046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.758089490000000, 0.658613715000000, 0.754046370000000 ] mass: 22.989769 reduced_to: 89 - symbol: Si # 97 coordinates: [ 0.375281125000000, 0.406059810000000, 0.377397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.875281125000000, 0.406059810000000, 0.377397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.375281125000000, 0.906059810000000, 0.377397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.875281125000000, 0.906059810000000, 0.377397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.375281125000000, 0.406059810000000, 0.877397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.875281125000000, 0.406059810000000, 0.877397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.375281125000000, 0.906059810000000, 0.877397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.875281125000000, 0.906059810000000, 0.877397655000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.375281125000000, 0.093940190000000, 0.127397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 106 coordinates: [ 0.875281125000000, 0.093940190000000, 0.127397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 107 coordinates: [ 0.375281125000000, 0.593940190000000, 0.127397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 108 coordinates: [ 0.875281125000000, 0.593940190000000, 0.127397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 109 coordinates: [ 0.375281125000000, 0.093940190000000, 0.627397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 110 coordinates: [ 0.875281125000000, 0.093940190000000, 0.627397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 111 coordinates: [ 0.375281125000000, 0.593940190000000, 0.627397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 112 coordinates: [ 0.875281125000000, 0.593940190000000, 0.627397655000000 ] mass: 28.085500 reduced_to: 105 - symbol: Zn # 113 coordinates: [ 0.000729715000000, 0.344191365000000, 0.251092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 114 coordinates: [ 0.500729715000000, 0.344191365000000, 0.251092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 115 coordinates: [ 0.000729715000000, 0.844191365000000, 0.251092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 116 coordinates: [ 0.500729715000000, 0.844191365000000, 0.251092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 117 coordinates: [ 0.000729715000000, 0.344191365000000, 0.751092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 118 coordinates: [ 0.500729715000000, 0.344191365000000, 0.751092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 119 coordinates: [ 0.000729715000000, 0.844191365000000, 0.751092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 120 coordinates: [ 0.500729715000000, 0.844191365000000, 0.751092505000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 121 coordinates: [ 0.000729715000000, 0.155808635000000, 0.001092505000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 122 coordinates: [ 0.500729715000000, 0.155808635000000, 0.001092505000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 123 coordinates: [ 0.000729715000000, 0.655808635000000, 0.001092505000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 124 coordinates: [ 0.500729715000000, 0.655808635000000, 0.001092505000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 125 coordinates: [ 0.000729715000000, 0.155808635000000, 0.501092505000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 126 coordinates: [ 0.500729715000000, 0.155808635000000, 0.501092505000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 127 coordinates: [ 0.000729715000000, 0.655808635000000, 0.501092505000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 128 coordinates: [ 0.500729715000000, 0.655808635000000, 0.501092505000000 ] mass: 65.380000 reduced_to: 121born_effective_charge:- # 1 (O) - [ -1.952181730000000, -0.210049710000000, 0.590425390000000 ] - [ -0.134305780000000, -1.352900820000000, 0.169652150000000 ] - [ 0.456334520000000, 0.319190160000000, -1.866214560000000 ]- # 2 (O) - [ -1.952181730000000, 0.210049710000000, 0.590425390000000 ] - [ 0.134305780000000, -1.352900820000000, -0.169652150000000 ] - [ 0.456334520000000, -0.319190160000000, -1.866214560000000 ]- # 3 (O) - [ -1.332331680000000, -0.050046740000000, -0.132138690000000 ] - [ -0.042613010000000, -2.018870120000000, -0.605605970000000 ] - [ -0.204065560000000, -0.500917140000000, -1.836431160000000 ]- # 4 (O) - [ -1.332331680000000, 0.050046740000000, -0.132138690000000 ] - [ 0.042613010000000, -2.018870120000000, 0.605605970000000 ] - [ -0.204065560000000, 0.500917140000000, -1.836431160000000 ]- # 5 (O) - [ -2.356710640000000, 0.113980360000000, -0.310000990000000 ] - [ 0.127736890000000, -1.245619740000000, 0.028516380000000 ] - [ -0.452779060000000, 0.180839420000000, -1.566810940000000 ]- # 6 (O) - [ -1.319807370000000, -0.107979030000000, 0.062678570000000 ] - [ -0.175126730000000, -2.358831990000000, -0.296866450000000 ] - [ -0.024870200000000, -0.471812210000000, -1.548185190000000 ]- # 7 (O) - [ -1.319807370000000, 0.107979030000000, 0.062678570000000 ] - [ 0.175126730000000, -2.358831990000000, 0.296866450000000 ] - [ -0.024870200000000, 0.471812210000000, -1.548185190000000 ]- # 8 (O) - [ -2.356710640000000, -0.113980360000000, -0.310000990000000 ] - [ -0.127736890000000, -1.245619740000000, -0.028516380000000 ] - [ -0.452779060000000, -0.180839420000000, -1.566810940000000 ]- # 9 (Na) - [ 1.094250270000000, 0.012469010000000, 0.020721760000000 ] - [ 0.010363130000000, 1.046138720000000, 0.024833040000000 ] - [ -0.002719400000000, -0.012555710000000, 1.098164160000000 ]- # 10 (Na) - [ 1.052250260000000, -0.012210620000000, -0.013642560000000 ] - [ -0.003686860000000, 1.032391020000000, 0.005695440000000 ] - [ -0.004729080000000, -0.017642520000000, 1.024593020000000 ]- # 11 (Na) - [ 1.094250270000000, -0.012469010000000, 0.020721760000000 ] - [ -0.010363130000000, 1.046138720000000, -0.024833040000000 ] - [ -0.002719400000000, 0.012555710000000, 1.098164160000000 ]- # 12 (Na) - [ 1.052250260000000, 0.012210620000000, -0.013642560000000 ] - [ 0.003686860000000, 1.032391020000000, -0.005695440000000 ] - [ -0.004729080000000, 0.017642520000000, 1.024593020000000 ]- # 13 (Si) - [ 2.822674470000000, -0.120700650000000, -0.347646970000000 ] - [ 0.083493860000000, 2.854999670000000, -0.339914020000000 ] - [ 0.354685120000000, 0.285217280000000, 2.790991330000000 ]- # 14 (Si) - [ 2.822674470000000, 0.120700650000000, -0.347646970000000 ] - [ -0.083493860000000, 2.854999670000000, 0.339914020000000 ] - [ 0.354685120000000, -0.285217280000000, 2.790991330000000 ]- # 15 (Zn) - [ 1.991856420000000, 0.056550040000000, 0.129603480000000 ] - [ -0.030827950000000, 2.042693260000000, -0.090834510000000 ] - [ -0.121856330000000, 0.134370890000000, 1.903893330000000 ]- # 16 (Zn) - [ 1.991856420000000, -0.056550040000000, 0.129603480000000 ] - [ 0.030827950000000, 2.042693260000000, 0.090834510000000 ] - [ -0.121856330000000, -0.134370890000000, 1.903893330000000 ]dielectric_constant: - [ 2.802989990000000, 0.000000000000000, 0.001278160000000 ] - [ 0.000000000000000, 2.831210470000000, 0.000000000000000 ] - [ 0.001275610000000, 0.000000000000000, 2.754840270000000 ]displacements:- atom: 1 displacement: [ 0.0099999997813543, 0.0000000000000000, -0.0000020911511154 ] forces: - [ -0.1769562600000000, -0.0382267500000000, 0.1056651100000000 ] - 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