# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22198327-02fd-45fc-9fd5-e588b83adf73/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 LiAs / P2_1/c (14) / materials id 7943](https://mdr.nims.go.jp/datasets/aa685134-33ba-4e7f-bc9c-b7a6b8eb6353) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.728189750000000, 0.000000000000000, 0.025252910000000 ] # a - [ 0.000000000000000, 5.218197770000000, 0.000000000000000 ] # b - [ -4.927532060000000, 0.000000000000000, 9.305926120000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.771841990000000, 0.832877940000000, 0.449002500000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.228158010000000, 0.332877940000000, 0.050997500000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.228158010000000, 0.167122060000000, 0.550997500000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.771841990000000, 0.667122060000000, 0.949002500000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.765810840000000, 0.084180570000000, 0.172523340000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.234189160000000, 0.584180570000000, 0.327476660000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.234189160000000, 0.915819430000000, 0.827476660000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.765810840000000, 0.415819430000000, 0.672523340000000 ] mass: 6.941000 - symbol: As # 9 coordinates: [ 0.716569740000000, 0.334298190000000, 0.401864950000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.283430260000000, 0.834298190000000, 0.098135050000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.283430260000000, 0.665701810000000, 0.598135050000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.716569740000000, 0.165701810000000, 0.901864950000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.696926250000000, 0.578297710000000, 0.196557410000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.303073750000000, 0.078297710000000, 0.303442590000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.303073750000000, 0.421702290000000, 0.803442590000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.696926250000000, 0.921702290000000, 0.696557410000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.174168653826796, 0.000000000000000, 0.092223129059032 ] # a* - [ 0.000000000000000, 0.191637044833584, 0.000000000000000 ] # b* - [ -0.000472630588637, 0.000000000000000, 0.107208147234029 ] # c*unit_cell: lattice: - [ 5.728189750000000, 0.000000000000000, 0.025252910000000 ] # a - [ 0.000000000000000, 5.218197770000000, 0.000000000000000 ] # b - [ -4.927532060000000, 0.000000000000000, 9.305926120000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.771841990000000, 0.832877940000000, 0.449002500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.228158010000000, 0.332877940000000, 0.050997500000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.228158010000000, 0.167122060000000, 0.550997500000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.771841990000000, 0.667122060000000, 0.949002500000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.765810840000000, 0.084180570000000, 0.172523340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.234189160000000, 0.584180570000000, 0.327476660000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.234189160000000, 0.915819430000000, 0.827476660000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.765810840000000, 0.415819430000000, 0.672523340000000 ] mass: 6.941000 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.716569740000000, 0.334298190000000, 0.401864950000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.283430260000000, 0.834298190000000, 0.098135050000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.283430260000000, 0.665701810000000, 0.598135050000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.716569740000000, 0.165701810000000, 0.901864950000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.696926250000000, 0.578297710000000, 0.196557410000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.303073750000000, 0.078297710000000, 0.303442590000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.303073750000000, 0.421702290000000, 0.803442590000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.696926250000000, 0.921702290000000, 0.696557410000000 ] mass: 74.921600 reduced_to: 16supercell: lattice: - [ 11.456379500000001, 0.000000000000000, 0.050505820000000 ] # a - [ 0.000000000000000, 15.654593309999999, 0.000000000000000 ] # b - [ -4.927532060000000, 0.000000000000000, 9.305926120000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.385920995000000, 0.277625980000000, 0.449002500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.885920995000000, 0.277625980000000, 0.449002500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.385920995000000, 0.610959313333333, 0.449002500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.885920995000000, 0.610959313333333, 0.449002500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.385920995000000, 0.944292646666667, 0.449002500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.885920995000000, 0.944292646666667, 0.449002500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.114079005000000, 0.110959313333333, 0.050997500000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.614079005000000, 0.110959313333333, 0.050997500000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.114079005000000, 0.444292646666667, 0.050997500000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.614079005000000, 0.444292646666667, 0.050997500000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.114079005000000, 0.777625980000000, 0.050997500000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.614079005000000, 0.777625980000000, 0.050997500000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.114079005000000, 0.055707353333333, 0.550997500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.614079005000000, 0.055707353333333, 0.550997500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.114079005000000, 0.389040686666667, 0.550997500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.614079005000000, 0.389040686666667, 0.550997500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.114079005000000, 0.722374020000000, 0.550997500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.614079005000000, 0.722374020000000, 0.550997500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.385920995000000, 0.222374020000000, 0.949002500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.885920995000000, 0.222374020000000, 0.949002500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.385920995000000, 0.555707353333333, 0.949002500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.885920995000000, 0.555707353333333, 0.949002500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.385920995000000, 0.889040686666667, 0.949002500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.885920995000000, 0.889040686666667, 0.949002500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.382905420000000, 0.028060190000000, 0.172523340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.882905420000000, 0.028060190000000, 0.172523340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.382905420000000, 0.361393523333333, 0.172523340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.882905420000000, 0.361393523333333, 0.172523340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.382905420000000, 0.694726856666667, 0.172523340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.882905420000000, 0.694726856666667, 0.172523340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.117094580000000, 0.194726856666667, 0.327476660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.617094580000000, 0.194726856666667, 0.327476660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.117094580000000, 0.528060190000000, 0.327476660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.617094580000000, 0.528060190000000, 0.327476660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.117094580000000, 0.861393523333333, 0.327476660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.617094580000000, 0.861393523333333, 0.327476660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.117094580000000, 0.305273143333333, 0.827476660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.617094580000000, 0.305273143333333, 0.827476660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.117094580000000, 0.638606476666667, 0.827476660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.617094580000000, 0.638606476666667, 0.827476660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.117094580000000, 0.971939810000000, 0.827476660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.617094580000000, 0.971939810000000, 0.827476660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.382905420000000, 0.138606476666667, 0.672523340000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.882905420000000, 0.138606476666667, 0.672523340000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.382905420000000, 0.471939810000000, 0.672523340000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.882905420000000, 0.471939810000000, 0.672523340000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.382905420000000, 0.805273143333333, 0.672523340000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.882905420000000, 0.805273143333333, 0.672523340000000 ] mass: 6.941000 reduced_to: 43 - symbol: As # 49 coordinates: [ 0.358284870000000, 0.111432730000000, 0.401864950000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.858284870000000, 0.111432730000000, 0.401864950000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.358284870000000, 0.444766063333333, 0.401864950000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.858284870000000, 0.444766063333333, 0.401864950000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.358284870000000, 0.778099396666667, 0.401864950000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.858284870000000, 0.778099396666667, 0.401864950000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.141715130000000, 0.278099396666667, 0.098135050000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.641715130000000, 0.278099396666667, 0.098135050000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.141715130000000, 0.611432730000000, 0.098135050000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.641715130000000, 0.611432730000000, 0.098135050000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.141715130000000, 0.944766063333333, 0.098135050000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.641715130000000, 0.944766063333333, 0.098135050000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.141715130000000, 0.221900603333333, 0.598135050000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.641715130000000, 0.221900603333333, 0.598135050000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.141715130000000, 0.555233936666667, 0.598135050000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.641715130000000, 0.555233936666667, 0.598135050000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.141715130000000, 0.888567270000000, 0.598135050000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 66 coordinates: [ 0.641715130000000, 0.888567270000000, 0.598135050000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 67 coordinates: [ 0.358284870000000, 0.055233936666667, 0.901864950000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 68 coordinates: [ 0.858284870000000, 0.055233936666667, 0.901864950000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 69 coordinates: [ 0.358284870000000, 0.388567270000000, 0.901864950000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 70 coordinates: [ 0.858284870000000, 0.388567270000000, 0.901864950000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 71 coordinates: [ 0.358284870000000, 0.721900603333333, 0.901864950000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 72 coordinates: [ 0.858284870000000, 0.721900603333333, 0.901864950000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 73 coordinates: [ 0.348463125000000, 0.192765903333333, 0.196557410000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.848463125000000, 0.192765903333333, 0.196557410000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.348463125000000, 0.526099236666667, 0.196557410000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.848463125000000, 0.526099236666667, 0.196557410000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.348463125000000, 0.859432570000000, 0.196557410000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.848463125000000, 0.859432570000000, 0.196557410000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.151536875000000, 0.026099236666667, 0.303442590000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.651536875000000, 0.026099236666667, 0.303442590000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.151536875000000, 0.359432570000000, 0.303442590000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 82 coordinates: [ 0.651536875000000, 0.359432570000000, 0.303442590000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 83 coordinates: [ 0.151536875000000, 0.692765903333333, 0.303442590000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 84 coordinates: [ 0.651536875000000, 0.692765903333333, 0.303442590000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 85 coordinates: [ 0.151536875000000, 0.140567430000000, 0.803442590000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.651536875000000, 0.140567430000000, 0.803442590000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.151536875000000, 0.473900763333333, 0.803442590000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.651536875000000, 0.473900763333333, 0.803442590000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.151536875000000, 0.807234096666667, 0.803442590000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 90 coordinates: [ 0.651536875000000, 0.807234096666667, 0.803442590000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 91 coordinates: [ 0.348463125000000, 0.307234096666667, 0.696557410000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.848463125000000, 0.307234096666667, 0.696557410000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.348463125000000, 0.640567430000000, 0.696557410000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.848463125000000, 0.640567430000000, 0.696557410000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.348463125000000, 0.973900763333333, 0.696557410000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.848463125000000, 0.973900763333333, 0.696557410000000 ] mass: 74.921600 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.028543710000000, -0.256363750000000, -0.008136720000000 ] - [ -0.319959320000000, 1.378919450000000, 0.036302900000000 ] - [ 0.130838540000000, -0.035917650000000, 1.485180970000000 ]- # 2 (Li) - [ 1.028543710000000, 0.256363750000000, -0.008136720000000 ] - [ 0.319959320000000, 1.378919450000000, -0.036302900000000 ] - [ 0.130838540000000, 0.035917650000000, 1.485180970000000 ]- # 3 (Li) - [ 1.028543710000000, -0.256363750000000, -0.008136720000000 ] - [ -0.319959320000000, 1.378919450000000, 0.036302900000000 ] - [ 0.130838540000000, -0.035917650000000, 1.485180970000000 ]- # 4 (Li) - [ 1.028543710000000, 0.256363750000000, -0.008136720000000 ] - [ 0.319959320000000, 1.378919450000000, -0.036302900000000 ] - [ 0.130838540000000, 0.035917650000000, 1.485180970000000 ]- # 5 (Li) - [ 1.467153260000000, -0.028896870000000, 0.012713960000000 ] - [ 0.111669430000000, 1.228788140000000, 0.238527480000000 ] - [ -0.165668470000000, -0.109473990000000, 1.018876850000000 ]- # 6 (Li) - [ 1.467153260000000, 0.028896870000000, 0.012713960000000 ] - [ -0.111669430000000, 1.228788140000000, -0.238527480000000 ] - [ -0.165668470000000, 0.109473990000000, 1.018876850000000 ]- # 7 (Li) - [ 1.467153260000000, -0.028896870000000, 0.012713960000000 ] - [ 0.111669430000000, 1.228788140000000, 0.238527480000000 ] - [ -0.165668470000000, -0.109473990000000, 1.018876850000000 ]- # 8 (Li) - [ 1.467153260000000, 0.028896870000000, 0.012713960000000 ] - [ -0.111669430000000, 1.228788140000000, -0.238527480000000 ] - [ -0.165668470000000, 0.109473990000000, 1.018876850000000 ]- # 9 (As) - [ -1.119715650000000, 0.685798240000000, -0.115420920000000 ] - [ 0.342930360000000, -1.472501210000000, -0.050364160000000 ] - [ -0.113635410000000, -0.240087560000000, -1.132349130000000 ]- # 10 (As) - [ -1.119715650000000, -0.685798240000000, -0.115420920000000 ] - [ -0.342930360000000, -1.472501210000000, 0.050364160000000 ] - [ -0.113635410000000, 0.240087560000000, -1.132349130000000 ]- # 11 (As) - [ -1.119715650000000, 0.685798240000000, -0.115420920000000 ] - 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